Details of the Drug

General Information of Drug (ID: DMZ0F7E)

Drug Name
3-chlorophenyl 2-oxo-2H-chromene-3-carboxylate
Synonyms CHEMBL199203; SCHEMBL7682509; 2-Oxo-2H-1-benzopyran-3-carboxylic acid 3-chlorophenyl ester
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): 0 Molecular Weight (mw) 300.69
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H9ClO4
IUPAC Name
(3-chlorophenyl) 2-oxochromene-3-carboxylate
Canonical SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)OC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H9ClO4/c17-11-5-3-6-12(9-11)20-15(18)13-8-10-4-1-2-7-14(10)21-16(13)19/h1-9H
InChIKey
HDIMJBWUBWTFNJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11616411
TTD ID
D0P3OH

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 3,6-disubstituted coumarins as mechanism-based inhibitors of thrombin and factor Xa. J Med Chem. 2005 Dec 1;48(24):7592-603.