N-(2-CHLORO-6-METHYL-PHENYL)-2-((6-(4-(2-HYDROXYETHYL)-4-OXIDO-PIPERAZIN-4-IUM-1-YL)-2-METHYL-PYRIMIDIN-4-YL)AMINO)THIAZOLE-5-CARBOXAMIDE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H26ClN7O3S
Molecular Weight	504.005
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-(2-CHLORO-6-METHYL-PHENYL)-2-((6-(4-(2-HYDROXYETHYL)-4-OXIDO-PIPERAZIN-4-IUM-1-YL)-2-METHYL-PYRIMIDIN-4-YL)AMINO)THIAZOLE-5-CARBOXAMIDE

Structure Search

SMILES

CC1=NC(NC2=NC=C(S2)C(=O)NC3=C(Cl)C=CC=C3C)=CC(=N1)N4CC[N+]([O-])(CCO)CC4

InChI

InChIKey=UEFNEEZCTQCRAW-UHFFFAOYSA-N

InChI=1S/C22H26ClN7O3S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(34-17)27-18-12-19(26-15(2)25-18)29-6-8-30(33,9-7-29)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)

HIDE SMILES / InChI

Molecular Formula	C22H26ClN7O3S
Molecular Weight	504.005
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:10:25 GMT 2023` Edited by `admin` on `Sat Dec 16 10:10:25 GMT 2023`
Record UNII	B16WQA6880
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

N-(2-CHLORO-6-METHYL-PHENYL)-2-((6-(4-(2-HYDROXYETHYL)-4-OXIDO-PIPERAZIN-4-IUM-1-YL)-2-METHYL-PYRIMIDIN-4-YL)AMINO)THIAZOLE-5-CARBOXAMIDE

Systematic Name

English

BMS-606181

Code

English

DASATINIB METABOLITE M5

Common Name

English

5-THIAZOLECARBOXAMIDE, N-(2-CHLORO-6-METHYLPHENYL)-2-((6-(4-(2-HYDROXYETHYL)-4-OXIDO-1-PIPERAZINYL)-2-METHYL-4-PYRIMIDINYL)AMINO)-

Systematic Name

English

Code System Code Type Description

FDA UNII

B16WQA6880

Created by admin on Sat Dec 16 10:10:25 GMT 2023 , Edited by admin on Sat Dec 16 10:10:25 GMT 2023

PRIMARY

EPA CompTox

DTXSID50474434

Created by admin on Sat Dec 16 10:10:25 GMT 2023 , Edited by admin on Sat Dec 16 10:10:25 GMT 2023

PRIMARY

CAS

910297-52-8

Created by admin on Sat Dec 16 10:10:25 GMT 2023 , Edited by admin on Sat Dec 16 10:10:25 GMT 2023

PRIMARY

PUBCHEM

11854535

Created by admin on Sat Dec 16 10:10:25 GMT 2023 , Edited by admin on Sat Dec 16 10:10:25 GMT 2023

PRIMARY

Related Record Type Details


					X78UG0A0RN

DASATINIB ANHYDROUS

PARENT -> METABOLITE LESS ACTIVE

Comments:

M5 and M6 were 10-fold less active than dasatinib

Interaction Type:

MAJOR