Details of the Drug

General Information of Drug (ID: DM3H9ZY)

Drug Name
LB30812
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):
3		 Molecular Weight 662.7
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 10
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 12
Chemical Identifiers
Formula
C30H33F3N6O6S
IUPAC Name
(3R)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
Canonical SMILES
C1CN(C[C@@H]1C(=O)NCC2=CC=C(C=C2)C(=N)N)C(=O)[C@@H](C(C3=CC=CC=C3)C4=CC=CC=C4)NS(=O)(=O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C28H32N6O4S.C2HF3O2/c29-26(30)22-13-11-19(12-14-22)17-32-27(35)23-15-16-34(18-23)28(36)25(33-39(31,37)38)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21;3-2(4,5)1(6)7/h1-14,23-25,33H,15-18H2,(H3,29,30)(H,32,35)(H2,31,37,38);(H,6,7)/t23-,25-;/m1./s1
InChIKey
RNDLEWFHHMPODL-ZHEQYFEDSA-N
Cross-matching ID
PubChem CID
56603775
TTD ID
D0QQ4Z

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

References

1 Efficacious and orally bioavailable thrombin inhibitors based on a 2,5-thienylamidine at the P1 position: discovery of N-carboxymethyl-d-diphenylalanyl-l-prolyl[(5-amidino-2-thienyl)methyl]amide. J Med Chem. 2003 Aug 14;46(17):3612-22.