Details of the Drug

General Information of Drug (ID: DMQ24TI)

Drug Name
BMS-740808
Synonyms
BMS-740808; 280118-23-2; BMS 740808; UNII-LDD74E663F; BMS740808; LDD74E663F; 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE; 2fzz; 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one; 5QC; AC1OCAC6; SCHEMBL8360280; CHEMBL378093; BDBM12693; DTXSID40182293; C31H27F3N6O3; BCPP000326; BCP23400; ZINC14210470
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 588.6
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C31H27F3N6O3
IUPAC Name
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
Canonical SMILES
C1CN(C[C@@H]1O)CC2=CC=CC=C2C3=CC=C(C=C3)N4CCC5=C(C4=O)N(N=C5C(F)(F)F)C6=CC7=C(C=C6)ON=C7N
InChI
InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1
InChIKey
DFRIQJHMGZBFOM-JOCHJYFZSA-N
Cross-matching ID
PubChem CID
6914623
ChEBI ID
CHEMBL378093
CAS Number
280118-23-2
TTD ID
D0JU9N
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [1]
Coagulation factor Xa (F10) TTCIHJA FA10_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-activity relationship and pharmacokinetic profile of 5-ketopyrazole factor Xa inhibitors. Bioorg Med Chem Lett. 2008 Jan 15;18(2):749-54.
2 Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS... J Med Chem. 2007 Nov 1;50(22):5339-56.