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]
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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
CAS Number: 170902-47-3
TTD ID: D04BHL

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.