Details of the Drug

General Information of Drug (ID: DM0OHX3)

Drug Name
LB-30870
Synonyms N-(Carboxymethyl)-D-diphenylalanyl-L-proline 5-amidinothien-2-ylmethyl amide bis(trifluoroacetate)
Indication
Disease Entry ICD 11 Status REF
Myocardial infarction BA41-BA43 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 533.6
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C28H31N5O4S
IUPAC Name
2-[[(2R)-1-[(2S)-2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid
Canonical SMILES
C1C[C@H](N(C1)C(=O)[C@@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NCC(=O)O)C(=O)NCC4=CC=C(S4)C(=N)N
InChI
InChI=1S/C28H31N5O4S/c29-26(30)22-14-13-20(38-22)16-32-27(36)21-12-7-15-33(21)28(37)25(31-17-23(34)35)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,21,24-25,31H,7,12,15-17H2,(H3,29,30)(H,32,36)(H,34,35)/t21-,25+/m0/s1
InChIKey
BIHPYGVYKSQDLA-SQJMNOBHSA-N
Cross-matching ID
PubChem CID
9871765
ChEBI ID
CHEMBL420540
CAS Number
280780-95-2
TTD ID
D0I7MX
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Frontiers in Anti-Infective Drug Discovery, Atta-ur-Rahman, . Iqbal Choudhary. Page(57).
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015