Details of the Drug

General Information of Drug (ID: DMWUAMQ)

Drug Name
ROXIFIBAN
Synonyms
Roxifiban; UNII-Q476FMZ72G; DMP754; 170902-47-3; CHEMBL18301; Q476FMZ72G; DMP-754; Roxifiban [INN]; AC1L42MF; SCHEMBL344302; DTXSID70168969; BDBM50075579; methyl (2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate; L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, methyl ester, (R)-; L-Alanine, 3-((((5R)-3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, methy
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): 1 Molecular Weight (mw) 447.5
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H29N5O6
IUPAC Name
methyl (2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
Canonical SMILES
CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)C2=CC=C(C=C2)C(=N)N)C(=O)OC
InChI
InChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29)/t15-,17+/m1/s1
InChIKey
IRAXRQFCCSHQDX-WBVHZDCISA-N
Cross-matching ID
PubChem CID
177230
ChEBI ID
CHEMBL18301
CAS Number
170902-47-3
TTD ID
D04BHL
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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

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 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.