Details of the Drug

General Information of Drug (ID: DMIE039)

Drug Name
SC-47643
Synonyms CHEMBL129921; BDBM50035970; 3-(8-Guanidino-octanoylamino)-N-[2-(4-methoxy-phenyl)-ethyl]-succinamic acid
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 449.5
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H35N5O5
IUPAC Name
(3S)-3-[8-(diaminomethylideneamino)octanoylamino]-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid
Canonical SMILES
COC1=CC=C(C=C1)CCNC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCN=C(N)N
InChI
InChI=1S/C22H35N5O5/c1-32-17-10-8-16(9-11-17)12-14-25-21(31)18(15-20(29)30)27-19(28)7-5-3-2-4-6-13-26-22(23)24/h8-11,18H,2-7,12-15H2,1H3,(H,25,31)(H,27,28)(H,29,30)(H4,23,24,26)/t18-/m0/s1
InChIKey
LVVRYABDHQGPGK-SFHVURJKSA-N
Cross-matching ID
PubChem CID
124392
CAS Number
126631-86-5
TTD ID
D0G9BX

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]
Proteinase activated receptor 4 (F2RL3) TTD0652 PAR4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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 Novel thiazole-based heterocycles as selective inhibitors of fibrinogen-mediated platelet aggregation. J Med Chem. 1995 Jan 6;38(1):34-41.