BMS-644950

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C24H29FN6O4
Molecular Weight	484.5233
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)C1=C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)C(=NC(=N1)N(C)C2=NC=NN2C)C3=CC=C(F)C=C3

InChI

InChIKey=QAMJBKXUQQOLPQ-AQRBRUGDSA-N

InChI=1S/C24H29FN6O4/c1-14(2)21-19(10-9-17(32)11-18(33)12-20(34)35)22(15-5-7-16(25)8-6-15)29-23(28-21)30(3)24-26-13-27-31(24)4/h5-10,13-14,17-18,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t17-,18-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C24H29FN6O4
Molecular Weight	484.5233
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Patents

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:32:26 GMT 2023` Edited by `admin` on `Sat Dec 16 11:32:26 GMT 2023`
Record UNII	ZBX3PZ7A0F
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BMS-644950

Common Name

English

(E,3R,5S)-7-(4-(4-FLUOROPHENYL)-6-ISOPROPYL-2-(METHYL-(2-METHYL-1,2,4-TRIAZOL-3-YL)AMINO)PYRIMIDIN-5-YL)-3,5-DIHYDROXY-HEPT-6-ENOIC ACID

Systematic Name

English

6-HEPTENOIC ACID, 7-(4-(4-FLUOROPHENYL)-6-(1-METHYLETHYL)-2-(METHYL(1-METHYL-1H-1,2,4-TRIAZOL-5-YL)AMINO)-5-PYRIMIDINYL)-3,5-DIHYDROXY-, (3R,5S,6E)-

Systematic Name

English

Code System Code Type Description

CAS

849470-12-8

Created by admin on Sat Dec 16 11:32:26 GMT 2023 , Edited by admin on Sat Dec 16 11:32:26 GMT 2023

PRIMARY

FDA UNII

ZBX3PZ7A0F

Created by admin on Sat Dec 16 11:32:26 GMT 2023 , Edited by admin on Sat Dec 16 11:32:26 GMT 2023

PRIMARY

PUBCHEM

24809501

Created by admin on Sat Dec 16 11:32:26 GMT 2023 , Edited by admin on Sat Dec 16 11:32:26 GMT 2023

PRIMARY

Related Record Type Details


					EB4FXISBG6

3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE

TARGET -> INHIBITOR

Amount:

Related Record Type Details


					ZBX3PZ7A0F

BMS-644950

ACTIVE MOIETY

Comments:

BMS-644950: Rat HMG CoA Reductase= 1.4 nM Rat Hepatocyte IC50 = 395 nM Rat Myocyte IC50 = 995 NM Rat ED50 = 0.11 mpk (myotoxicity window >455x) Guinea Pig ED50 =28 mpk (no CK elevation) Thus, an inhibitor with increased selectivity for hepatocytes could potentially result in an improved therapeutic window. Implementation of a strategy that focused on in vitro potency, compound polarity, cell selectivity, and oral absorption, followed by extensive efficacy and safety modeling in guinea pig and rat, resulted in the identification of compound 1b (BMS-644950).