Details of the Drug

General Information of Drug (ID: DMPNHF0)

Drug Name
Ro-43-5054
Synonyms Ro-43-5054; CHEMBL117775; SCHEMBL7306316; BDBM50092124; 2-{2-[3-(4-Carbamimidoyl-benzoylamino)-propionylamino]-3-carboxy-propionylamino}-3-methyl-butyric acid (Ro 43-5054)
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 449.5
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H27N5O7
IUPAC Name
(2S)-2-[[(2S)-2-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
Canonical SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)C1=CC=C(C=C1)C(=N)N
InChI
InChI=1S/C20H27N5O7/c1-10(2)16(20(31)32)25-19(30)13(9-15(27)28)24-14(26)7-8-23-18(29)12-5-3-11(4-6-12)17(21)22/h3-6,10,13,16H,7-9H2,1-2H3,(H3,21,22)(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)/t13-,16-/m0/s1
InChIKey
RRUJJOMANFUDEN-BBRMVZONSA-N
Cross-matching ID
PubChem CID
44343754
ChEBI ID
CHEMBL117775
TTD ID
D0Z0XQ
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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

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 Platelet glycoprotein IIb-IIIa antagonists as prototypical integrin blockers: novel parenteral and potential oral antithrombotic agents. J Med Chem. 2000 Sep 21;43(19):3453-73.