Details of the Drug

General Information of Drug (ID: DMHAM2J)

Drug Name
Gantofiban
Synonyms
Gantofiban; CHEMBL78871; BDBM50092103; (4-{3-[4-(Imino-methoxycarbonylamino-methyl)-phenyl]-2-oxo-oxazolidin-5-ylmethyl}-piperazin-1-yl)-acetic acid ethyl ester(EMD-122347); (4-{(R)-3-[4-(Imino-methoxycarbonylamino-methyl)-phenyl]-2-oxo-oxazolidin-5-ylmethyl}-piperazin-1-yl)-acetic acid ethyl ester
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 447.5
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C21H29N5O6
IUPAC Name
ethyl 2-[4-[[(5R)-3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
Canonical SMILES
CCOC(=O)CN1CCN(CC1)C[C@@H]2CN(C(=O)O2)C3=CC=C(C=C3)C(=N)NC(=O)OC
InChI
InChI=1S/C21H29N5O6/c1-3-31-18(27)14-25-10-8-24(9-11-25)12-17-13-26(21(29)32-17)16-6-4-15(5-7-16)19(22)23-20(28)30-2/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23,28)/t17-/m1/s1
InChIKey
YNBHAPKHWDNTMZ-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
135565976
ChEBI ID
CHEMBL78871
CAS Number
183547-57-1
TTD ID
D0H9WO
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Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa) TT38RM1 ITA2B_HUMAN ; ITB3_HUMAN Modulator [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa) DTT ITGA2B; ITGB3 7.83E-01 -0.11 -0.45
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References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010688)
2 Enantioseparation of gantofiban precursors on chiral stationary phases of the poly-(N-acryloyl amino acid derivative)-type. J Pharm Biomed Anal. 2002 Jan 15;27(3-4):627-37.