TOLINAPANT DIHYDROCHLORIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H42FN5O3.2ClH
Molecular Weight	612.606
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.Cl.C[C@@H]1CN(CC(=O)N2CC(C)(C)C3=NC(CO)=C(CC4=CC=C(F)C=C4)C=C23)[C@@H](CN5CCOC[C@H]5C)CN1

InChI

InChIKey=BZXQBXXYGJSOTM-FBLZNNLISA-N

InChI=1S/C30H42FN5O3.2ClH/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22;;/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3;2*1H/t20-,21-,25-;;/m1../s1

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	C30H42FN5O3
Molecular Weight	539.6846
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Baculoviral IAP repeat-containing protein 2 9 Target ID: Q13490 Gene ID: 329.0 Gene Symbol: BIRC2 Target Organism: Homo sapiens (Human) Sources: https://astx.com/research-development/clinical-pipeline/astx660-dual-iap-antagonist-solid-tumors-lymphomas/ \| https://www.ncbi.nlm.nih.gov/pubmed/29695633	Antagonist 2778
Baculoviral IAP repeat-containing protein 3 9 Target ID: Q13489 Gene ID: 330.0 Gene Symbol: BIRC3 Target Organism: Homo sapiens (Human) Sources: https://astx.com/research-development/clinical-pipeline/astx660-dual-iap-antagonist-solid-tumors-lymphomas/ \| https://www.ncbi.nlm.nih.gov/pubmed/29695633	Antagonist 2778
E3 ubiquitin-protein ligase XIAP 4 Target ID: P98170 Gene ID: 331.0 Gene Symbol: XIAP Target Organism: Homo sapiens (Human) Sources: https://astx.com/research-development/clinical-pipeline/astx660-dual-iap-antagonist-solid-tumors-lymphomas/ \| https://www.ncbi.nlm.nih.gov/pubmed/29695633	Antagonist 2778

PubMed

Title	Date	PubMed
ASTX660, a Novel Non-peptidomimetic Antagonist of cIAP1/2 and XIAP, Potently Induces TNFα-Dependent Apoptosis in Cancer Cell Lines and Inhibits Tumor Growth.	2018 Jul	29695633

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:00:39 GMT 2023` Edited by `admin` on `Sat Dec 16 19:00:39 GMT 2023`
Record UNII	8A5HG6UTT6
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

TOLINAPANT DIHYDROCHLORIDE

Common Name

English

ETHANONE, 1-(6-((4-FLUOROPHENYL)METHYL)-2,3-DIHYDRO-5-(HYDROXYMETHYL)-3,3-DIMETHYL-1H-PYRROLO(3,2-B)PYRIDIN-1-YL)-2-((2R,5R)-5-METHYL-2-(((3R)-3-METHYL-4-MORPHOLINYL)METHYL)-1-PIPERAZINYL)-, HYDROCHLORIDE (1:2)

Systematic Name

English

Code System Code Type Description

CAS

1799328-50-9

Created by admin on Sat Dec 16 19:00:39 GMT 2023 , Edited by admin on Sat Dec 16 19:00:39 GMT 2023

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PUBCHEM

118169643

Created by admin on Sat Dec 16 19:00:39 GMT 2023 , Edited by admin on Sat Dec 16 19:00:39 GMT 2023

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FDA UNII