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
TTD ID
D0Z0XQ

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.