Details of the Drug

General Information of Drug (ID: DMW2QYT)

Drug Name
Firategrast
Synonyms SB 683699; Firategrast (USAN); SB-683699; 2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxy-phenyl]phenyl]propanoic Acid
Indication
Disease Entry ICD 11 Status REF
Multiple sclerosis 8A40 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 499.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C27H27F2NO6
IUPAC Name
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
Canonical SMILES
CCOCC1=CC(=C(C(=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3F)F)OC
InChI
InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1
InChIKey
YLFZHHDVRSYTKT-NRFANRHFSA-N
Cross-matching ID
PubChem CID
9935681
CAS Number
402567-16-2
UNII
OJY3SK9H5F
DrugBank ID
DB12732
TTD ID
D0H8FY
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-4/beta-1 (ITGA4/B1) TT6S84X ITA4_HUMAN-ITB1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 800018762)
2 Firategrast for relapsing remitting multiple sclerosis: a phase 2, randomised, double-blind, placebo-controlled trial.Lancet Neurol.2012 Feb;11(2):131-9.