Details of the Drug

General Information of Drug (ID: DM3BEKV)

Drug Name
SC-54701A
Synonyms
UNII-TN585Y92BI; SC-54701A; SC-54701; CHEMBL311572; TN585Y92BI; Xemilofiban acid; Xemilofiban acid [MI]; SCHEMBL7080314; BDBM50031565; 4-Pentynoic acid, 3-((4-((4-(aminoiminomethyl)phenyl)amino)-1,4-dioxobutyl)amino)-, (3S)-; 149193-61-3; (S)-3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-ynoic acid; 3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-ynoic acid ethyl ester; 3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-ynoic acid (SC-54701A)
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) 330.34
Logarithm of the Partition Coefficient (xlogp) -1.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H18N4O4
IUPAC Name
(3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]pent-4-ynoic acid
Canonical SMILES
C#C[C@H](CC(=O)O)NC(=O)CCC(=O)NC1=CC=C(C=C1)C(=N)N
InChI
InChI=1S/C16H18N4O4/c1-2-11(9-15(23)24)19-13(21)7-8-14(22)20-12-5-3-10(4-6-12)16(17)18/h1,3-6,11H,7-9H2,(H3,17,18)(H,19,21)(H,20,22)(H,23,24)/t11-/m1/s1
InChIKey
OUZLOTRPGMFLPN-LLVKDONJSA-N
Cross-matching ID
PubChem CID
9862322
CAS Number
149193-61-3
TTD ID
D08RLR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ITGB3 messenger RNA (ITGB3 mRNA) TTJA1ZO ITB3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
ITGB3 messenger RNA (ITGB3 mRNA) DTT ITGB3 6.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Use of conformationally restricted benzamidines as arginine surrogates in the design of platelet GPIIb-IIIa receptor antagonists. J Med Chem. 1997 Aug 29;40(18):2843-57.