BMS-833923 DIMESYLATE MONOHYDRATE

Investigational

Details

Stereochemistry	ACHIRAL
Molecular Formula	C30H27N5O.2CH4O3S.H2O
Molecular Weight	683.795
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of BMS-833923 DIMESYLATE MONOHYDRATE

Structure Search

SMILES

O.CS(O)(=O)=O.CS(O)(=O)=O.CNCC1=CC=C(C)C(NC(=O)C2=CC=C(NC3=NC4=C(C=CC=C4)C(=N3)C5=CC=CC=C5)C=C2)=C1

InChI

InChIKey=UYMWHMMVNCGRHJ-UHFFFAOYSA-N

InChI=1S/C30H27N5O.2CH4O3S.H2O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22;2*1-5(2,3)4;/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35);2*1H3,(H,2,3,4);1H2

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

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

Molecular Formula	C30H27N5O
Molecular Weight	473.5683
Charge	0
Count

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

Molecular Formula	CH4O3S
Molecular Weight	96.106
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/22177102 | https://www.ncbi.nlm.nih.gov/pubmed/23915072
Curator's Comment: Description was created based on several sources, including https://www.ncbi.nlm.nih.gov/pubmed/24105601 | http://drugprofiles.informa.com/drug_profiles/14075-bms-833923

BMS-833923 was discovered by Exelixis and was out-licensed to Bristol-Myers Squibb. BMS-833923 is an orally bioavailable Smoothened antagonist. BMS-833923 reduces hedgehog pathway activity, decreases cell proliferation and induces apoptosis via the intrinsic pathway in esophageal adenocarcinoma (EAC) cell lines. BMS-833923 dose-dependently affects canonical and prostate hedgehog signature gene transcription in vitro. BMS-833923 is in phase II clinical trials for the treatment of chronic myeloid leukaemia.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Smoothened homolog 20 Target ID: CHEMBL5971 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25670876	Inhibitor 8297		21.0 nM [IC50]

Conditions

Condition	Modality	Targets	Highest Phase	Product
Chronic myeloid leukemia 25 Sources: https://clinicaltrials.gov/ct2/show/NCT01357655 http://adisinsight.springer.com/drugs/800027735	Primary		Phase II 1132	Unknown Approved Use Unknown

Sourcing

Vendor/Aggregator	ID	URL
001 Chemical	DY34211	https://www.001chemical.com/chem/search?q=DY34211
1PlusChem LLC	1P008TVA	https://www.1pchem.com/search?query=1P008TVA
AChemBlock	10333	http://www.achemblock.com/catalogsearch/result/?q=10333
AK Scientific	2281AH	https://aksci.com/item_detail.php?cat=2281AH
AOBIOUS INC	AOB87352	http://aobious.com/aobious/search?search_query=AOB87352
Aceschem	ACS019846	https://www.aceschem.com/catalog/search.do?q=ACS019846
Ambeed	A174690	http://www.ambeed.com/search/Search.html?keyword=A174690
Angene	AGN-PC-0WH9NX	http://www.angenechemical.com/productshow/AGN-PC-0WH9NX.html
ApexBio Technology	A3258	https://www.apexbt.com/catalogsearch/result/?q=A3258
AstaTech	40972	http://astatechinc.com/CPSResult.php?CRNO=40972
Axon MedChem	2356	https://www.axonmedchem.com/product/2356
BLD Pharm	BD559139	http://www.bldpharm.com/search/Search.html?keyword=BD559139
Capot Chemical	33970	https://www.capotchem.com/search.do?q=33970
Cayman Chemical	16240	http://www.caymanchem.com/app/template/Product.vm/catalog/16240
Chem Scene	CS-1464	http://www.chemscene.com/goproductList/searchProductList?productObj=CS-1464
ChemShuttle	111952	https://www.chemshuttle.com/catalogsearch/result/?q=111952
Debye Scientific	DA-35015	https://www.debyesci.com/index.php?id=product&ext[cno]=DA-35015
Excenen	EX-A789	http://www.excenen.com/searchresultlist.php?id=EX-A789
Hairui	HR32999	http://www.hairuichem.com/en/product/search.do?q=HR32999
KeyOrganics	AS-56170	http://www.keyorganicsinc.com/bionet/catalogsearch/result?q=AS-56170
Matrix Scientific	147273	http://www.matrixscientific.com/147273.html
MedChem Express	HY-13809	https://www.medchemexpress.com/search.html?q=HY-13809&ft=&fa=&fp=
MolPort	MolPort-035-395-837	https://www.molport.com/shop/molecule-link/MolPort-035-395-837
Molcore	MC34211	http://www.molcore.com/CatMC34211.html
Molnova	M17789	https://www.molnova.com/en/serch-list.html?keywords=M17789
MuseChem	I000303	https://www.musechem.com/product/I000303.html
PI Chemicals	PI-38379	http://www.pipharm.com/catalog_products/PI-38379.html
Ryan Scientific	Ibudilast	https://ryansci.com/products?q=Ibudilast&list_q=&search_type=exact
Selleck Chemicals	S7138	http://www.selleckchem.com/search.html?searchDTO.searchParam=S7138
ShangHai Biochempartner	BCP000921	http://www.biochempartner.com/search_BCP000921
ShangHai Biochempartner	BCP07837	http://www.biochempartner.com/search_BCP07837
TargetMol	T2299	https://www.targetmol.com/search?keyword=T2299
eMolecules	49383486	https://orderbb.emolecules.com/search/#?query=49383486
eNovation Chemicals	D372431	https://www.enovationchem.com/Products.asp?SEARCHTEXT=D372431&searchbtn.x=0&searchbtn.y=0
mcule	MCULE-2931196442	https://mcule.com/MCULE-2931196442/

PubMed

Title	Date	PubMed

Patents

Sample Use Guides

In Vivo Use Guide

Oral capsules, 50-200 mg, depending on cohort (100 mg for those with CML-chronic phase; 140 mg for those with CML-advanced phase)

Route of Administration: Oral

In Vitro Use Guide

BMS-833923 (10 uM) decreased cell proliferation of cholangiocellular carcinoma cell line (EGI-1) up to 89.4% compared to the control.

Substance Class	Chemical Created by `admin` on `Sat Dec 16 04:54:37 GMT 2023` Edited by `admin` on `Sat Dec 16 04:54:37 GMT 2023`
Record UNII	483ONS63WN
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BMS-833923 DIMESYLATE MONOHYDRATE

Code

English

N-(2-METHYL-5-((METHYL AMINO) METHYL) PHENYL)-4-(4-PHENYLQUINAZOLIN-2-YLAMINO) BENZAMIDE BISMESYLATE MONOHYDRATE

Systematic Name

English

Code System Code Type Description

NCI_THESAURUS

C77861