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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H28ClFN8O5
Molecular Weight 659.067
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of BMS-962212

SMILES

CN1CCN(C(=O)C1)C2=CC=CC3=C2CCN([C@@H]3C(=O)NC4=CC=C(C=C4)C(O)=O)C(=O)\C=C\C5=C(C=CC(Cl)=C5F)N6C=NN=N6

InChI

InChIKey=WYFCZWSWFGJODV-MIANJLSGSA-N
InChI=1S/C32H28ClFN8O5/c1-39-15-16-40(28(44)17-39)25-4-2-3-22-21(25)13-14-41(30(22)31(45)36-20-7-5-19(6-8-20)32(46)47)27(43)12-9-23-26(42-18-35-37-38-42)11-10-24(33)29(23)34/h2-12,18,30H,13-17H2,1H3,(H,36,45)(H,46,47)/b12-9+/t30-/m0/s1

HIDE SMILES / InChI

Molecular Formula C32H28ClFN8O5
Molecular Weight 659.067
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry
Defined Stereocenters 1 / 1
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 06:43:50 UTC 2019
Edited
by admin
on Tue Oct 22 06:43:50 UTC 2019
Record UNII
VWJ4VVZ3OU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BMS-962212
Code English
BENZOIC ACID, 4-((((1S)-2-((2E)-3-(3-CHLORO-2-FLUORO-6-(1H-TETRAZOL-1-YL)PHENYL)-1-OXO-2-PROPEN-1-YL)-1,2,3,4-TETRAHYDRO-5-(4-METHYL-2-OXO-1-PIPERAZINYL)-1-ISOQUINOLINYL)CARBONYL)AMINO)-
Systematic Name English
Code System Code Type Description
CAS
1430114-34-3
Created by admin on Tue Oct 22 06:43:50 UTC 2019 , Edited by admin on Tue Oct 22 06:43:50 UTC 2019
PRIMARY
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SALT/SOLVATE -> PARENT
TARGET -> INHIBITOR
REVERSIBLE
IC50
TRANSPORTER -> SUBSTRATE
TRANSPORTER -> NON-SUBSTRATE
TRANSPORTER -> NON-SUBSTRATE
BINDER->LIGAND
human serum proteins
BINDING
TRANSPORTER -> SUBSTRATE
TRANSPORTER -> SUBSTRATE
CELL SYSTEM: human MRP2-expressing Sf9 cells
Km
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ACTIVE MOIETY