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
CAS Number
280780-95-2
TTD ID
D0I7MX

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