SAPANISERTIB HYDROCHLORIDE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C15H15N7O.ClH
Molecular Weight	345.787
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.CC(C)N1N=C(C2=C1N=CN=C2N)C3=CC=C4OC(N)=NC4=C3

InChI

InChIKey=LSTRJNWQFZKBCQ-UHFFFAOYSA-N

InChI=1S/C15H15N7O.ClH/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10;/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19);1H

HIDE SMILES / InChI

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C15H15N7O
Molecular Weight	309.3259
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/23090679 | https://www.ncbi.nlm.nih.gov/pubmed/27391151 | http://www.takeda.com/research/files/pipeline_20161028_en.pdf

Sapanisertib is an oral dual inhibitor of mTORC1/mTORC2, discovered by Intellikine for the treatment of cancer. The drug is being tested in phase II of clinical trials for different cancers among which are sarcoma, hepatocellular carcinoma, etc. The drug is currently developed by Takeda with breast cancer, renal cancer and endometrial cancer being the main target indications.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Mammalian target of Rapamycin (mTORC1) 23 Target ID: CHEMBL2221341 Sources: https://www.ncbi.nlm.nih.gov/pubmed/23090679	Inhibitor 8297		1.0 nM [IC50]
mTORC2 8 Target ID: mTORC2 Sources: https://www.ncbi.nlm.nih.gov/pubmed/23090679	Inhibitor 8297		1.0 nM [IC50]

Conditions

Condition	Modality	Highest Phase	Product
Breast cancer 434 Sources: http://www.takeda.com/research/files/pipeline_20161028_en.pdf	Primary	Phase II 1132	Unknown Approved Use Unknown
Renal cell carcinoma 7 Sources: http://www.takeda.com/research/files/pipeline_20161028_en.pdf	Primary	Phase II 1132	Unknown Approved Use Unknown
Endometrial cancer 43 Sources: http://www.takeda.com/research/files/pipeline_20161028_en.pdf	Primary	Phase II 1132	Unknown Approved Use Unknown

Overview

CYP3A4	CYP2C9	CYP2D6	hERG
substrate 1737 inhibitor 1587	inhibitor 1767	inhibitor 1852	inhibitor 1612

OverviewOther

Other Inhibitor	Other Substrate	Other Inducer
OATP1B3 706 OAT2 145 P-gp 1461 BCRP 699 OATP1B1 788 OCT1 512	CYP1A2 1054 UGT1A4 347 CYP2C19 991 UGT1A3 422 UGT2B10 127

Drug as perpetrator

Target	Modality	Activity
CYP2C9 1819	inhibitor 3277 Sources: https://pubchem.ncbi.nlm.nih.gov/bioassay/1645842#sid=363677499	inconclusive [IC50 16.933 uM]
OATP1B1 803	inhibitor 3277 Sources: https://pubmed.ncbi.nlm.nih.gov/31047942/	no [Inhibition 10 uM]
OATP1B3 715	inhibitor 3277 Sources: https://pubmed.ncbi.nlm.nih.gov/31047942/	no [Inhibition 10 uM]
CYP2D6 1891	inhibitor 3277 Sources: https://pubchem.ncbi.nlm.nih.gov/bioassay/1645840#sid=363677499	no
CYP3A4 1925	inhibitor 3277 Sources: https://pubchem.ncbi.nlm.nih.gov/bioassay/1645840#sid=363677499	no
BCRP 773	inhibitor 3277 Sources: https://pubmed.ncbi.nlm.nih.gov/32488989/	weak [IC50 51.9 uM]
OCT1 543	inhibitor 3277 Sources: https://pubmed.ncbi.nlm.nih.gov/32488989/	weak
P-gp 1650	inhibitor 3277 Sources: https://pubchem.ncbi.nlm.nih.gov/bioassay/1346987#sid=174006517	yes [IC50 0.0013 uM]
OAT2 147	inhibitor 3277 Sources: https://pubmed.ncbi.nlm.nih.gov/32488989/	yes [IC50 1.9 uM]

Drug as victim

Target	Modality	Activity
CYP1A2 1054	substrate 3367 Sources: https://pubmed.ncbi.nlm.nih.gov/32488989/	yes
CYP2C19 991	substrate 3367 Sources: https://pubmed.ncbi.nlm.nih.gov/32488989/	yes
CYP3A4 1737	substrate 3367 Sources: https://pubmed.ncbi.nlm.nih.gov/32488989/	yes
UGT1A3 422	substrate 3367 Sources: https://pubmed.ncbi.nlm.nih.gov/32488989/	yes
UGT1A4 347	substrate 3367 Sources: https://pubmed.ncbi.nlm.nih.gov/32488989/	yes
UGT2B10 127	substrate 3367 Sources: https://pubmed.ncbi.nlm.nih.gov/32488989/	yes

Tox targets

Target	Modality	Activity	Metabolite	Clinical evidence
hERG 1647	inhibitor 1626 Sources: https://pubmed.ncbi.nlm.nih.gov/32488989/

Sourcing

Vendor/Aggregator	ID	URL
001 Chemical	DY106919	https://www.001chemical.com/chem/search?q=DY106919
1PlusChem LLC	1P0017RA	https://www.1pchem.com/search?query=1P0017RA
AChemBlock	L21907	http://www.achemblock.com/catalogsearch/result/?q=L21907
AK Scientific	2477AH	https://aksci.com/item_detail.php?cat=2477AH
AK Scientific	SYN1157	https://aksci.com/item_detail.php?cat=SYN1157
AOBIOUS INC	AOB87177	http://aobious.com/aobious/search?search_query=AOB87177
Aceschem	ACS019888	https://www.aceschem.com/catalog/search.do?q=ACS019888
Ambeed	A121801	http://www.ambeed.com/search/Search.html?keyword=A121801
ApexBio Technology	A8551	https://www.apexbt.com/catalogsearch/result/?q=A8551
AstaTech	42572	http://astatechinc.com/CPSResult.php?CRNO=42572
Axon MedChem	2142	https://www.axonmedchem.com/product/2142
BLD Pharm	BD305515	http://www.bldpharm.com/search/Search.html?keyword=BD305515
BOC Sciences	1224844-38-5	http://www.bocsci.com/description.asp?cas=1224844-38-5
Capot Chemical	34009	https://www.capotchem.com/search.do?q=34009
Cayman Chemical	11811	http://www.caymanchem.com/app/template/Product.vm/catalog/11811
Chem Scene	CS-0557	http://www.chemscene.com/goproductList/searchProductList?productObj=CS-0557
ChemShuttle	109776	https://www.chemshuttle.com/catalogsearch/result/?q=109776
Excenen	EX-A951	http://www.excenen.com/searchresultlist.php?id=EX-A951
Hairui	HR33039	http://www.hairuichem.com/en/product/search.do?q=HR33039
KeyOrganics	AS-16294	http://www.keyorganicsinc.com/bionet/catalogsearch/result?q=AS-16294
Lab Network	LN01326735	https://labnetwork.com/frontend-app/p/#!/moleculedetails/LN01326735
Matrix Scientific	132326	http://www.matrixscientific.com/132326.html
MedChem Express	HY-13328	https://www.medchemexpress.com/search.html?q=HY-13328&ft=&fa=&fp=
MolPort	MolPort-023-219-148	https://www.molport.com/shop/molecule-link/MolPort-023-219-148
Molcore	MC106919	http://www.molcore.com/CatMC106919.html
Molnova	M10859	https://www.molnova.com/en/serch-list.html?keywords=M10859
MuseChem	I000862	https://www.musechem.com/product/I000862.html
Ryan Scientific	101-94113	https://ryansci.com/products?q=101-94113&list_q=&search_type=exact
Ryan Scientific	ENMD-2076	https://ryansci.com/products?q=ENMD-2076&list_q=&search_type=exact
TargetMol	T1838	https://www.targetmol.com/search?keyword=T1838
Toronto Research Chemicals	A602050	https://www.trc-canada.com/product-detail/?CatNum=A602050
eMolecules	44811663	https://orderbb.emolecules.com/search/#?query=44811663
eNovation Chemicals	D572837	https://www.enovationchem.com/Products.asp?SEARCHTEXT=D572837&searchbtn.x=0&searchbtn.y=0
mcule	MCULE-4673248508	https://mcule.com/MCULE-4673248508/

PubMed

Title	Date	PubMed
		252160764
mTOR Mediated Anti-Cancer Drug Discovery.	2009 Summer	20622997
ATP-competitive inhibitors of mTOR: an update.	2011	21651476
The translational landscape of mTOR signalling steers cancer initiation and metastasis.	2012 Feb 22	22367541
Dual mTOR inhibitor MLN0128 suppresses Merkel cell carcinoma (MCC) xenograft tumor growth.	2016 Feb 9	26536665

Patents

Sample Use Guides

In Vivo Use Guide

Patients were receiving 15, 20 or 30 mg of sapanisertib orally on days 1, 8, 15 and 22.

Route of Administration: Oral

In Vitro Use Guide

AML cell lines (OCI-AML3, U937, and MV4-11) were treated with different concentrations (6 nM, 18,5 nM, 56 nM, 166 nM, 500 nM) of sapanisertib for 72 hours and growth inhibition of cell lines was measured by Vi-Cell XR cell viability analyzer. AML samples were treated with 25 nM of the drug to study its anti-leukemic efficacy.

Substance Class	Chemical Created by `admin` on `Sat Dec 16 07:09:34 GMT 2023` Edited by `admin` on `Sat Dec 16 07:09:34 GMT 2023`
Record UNII	9T2Z08R92D
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SAPANISERTIB HYDROCHLORIDE

Common Name

English

1H-PYRAZOLO(3,4-D)PYRIMIDIN-4-AMINE, 3-(2-AMINO-5-BENZOXAZOLYL)-1-(1-METHYLETHYL)-, HYDROCHLORIDE (1:1)

Systematic Name

English

Sapanisertib monohydrochloride [WHO-DD]

Common Name

English

SAPANISERTIB MONOHYDROCHLORIDE

Common Name

English

Code System Code Type Description

CAS

1422006-46-9

Created by admin on Sat Dec 16 07:09:35 GMT 2023 , Edited by admin on Sat Dec 16 07:09:35 GMT 2023

PRIMARY

DRUG BANK

DBSALT002090

Created by admin on Sat Dec 16 07:09:35 GMT 2023 , Edited by admin on Sat Dec 16 07:09:35 GMT 2023

PRIMARY

FDA UNII

9T2Z08R92D

Created by admin on Sat Dec 16 07:09:35 GMT 2023 , Edited by admin on Sat Dec 16 07:09:35 GMT 2023

PRIMARY

PUBCHEM

166177170

Created by admin on Sat Dec 16 07:09:35 GMT 2023 , Edited by admin on Sat Dec 16 07:09:35 GMT 2023

PRIMARY

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SAPANISERTIB

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Amount:

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					JGH0DF1U03

SAPANISERTIB

ACTIVE MOIETY

Amount:

Details

SMILES

InChI

DescriptionSources: https://www.ncbi.nlm.nih.gov/pubmed/23090679 | https://www.ncbi.nlm.nih.gov/pubmed/27391151 | http://www.takeda.com/research/files/pipeline_20161028_en.pdf

Originator

Approval Year

Targets

Conditions

Approved Use

Approved Use

Approved Use

Overview

OverviewOther

Drug as perpetrator​

Drug as victim

Tox targets

Sourcing

PubMed

Patents

Sample Use Guides

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/23090679 | https://www.ncbi.nlm.nih.gov/pubmed/27391151 | http://www.takeda.com/research/files/pipeline_20161028_en.pdf

Drug as perpetrator