Details of the Drug

General Information of Drug (ID: DM4VY8S)

Drug Name
Ro-43-8857
Synonyms
Ro-43-8857; CHEMBL290497; SCHEMBL8381416; BDBM50003852; alpha,alpha'-[[4-[[Methyl(4-amidinobenzoyl)amino]acetyl]-o-phenylene]bis(oxy)]diacetic acid; (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid; (5-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 443.4
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C21H21N3O8
IUPAC Name
2-[4-[2-[(4-carbamimidoylbenzoyl)-methylamino]acetyl]-2-(carboxymethoxy)phenoxy]acetic acid
Canonical SMILES
CN(CC(=O)C1=CC(=C(C=C1)OCC(=O)O)OCC(=O)O)C(=O)C2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)
InChIKey
ZCCMELPMDDSRHL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9933077
ChEBI ID
CHEMBL290497
TTD ID
D03QHI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.