Details of the Drug

General Information of Drug (ID: DMIEKTF)

Drug Name
Alofanib
Synonyms
1612888-66-0; 3-(N-(4-methyl-2-nitro-5-(pyridin-3-yl)phenyl)sulfamoyl)benzoic acid; RPT-835(alofanib); UNII-LQX7RFK8MZ; RPT-835; RPT835; LQX7RFK8MZ; ES000835; Alofanib [INN]; Alofanib(RPT835); Syn007154; CHEMBL4594436; SCHEMBL18660613; AMY16650; BCP31905; EX-A2731; MFCD30533418; NSC790182; s8754; Benzoic acid, 3-(((4-methyl-2-nitro-5-(3-pyridinyl)phenyl)amino)sulfonyl)-; NSC-790182; SB19665; AC-31695; AK668992; AS-56846; HY-17601; CS-0014684; RPT835; RPT-835; RPT 835; Q27283135; 3-{[4-methyl-2-nitro-5-(pyridin-3-yl)phenyl]sulfamoyl}benzoic acid
Indication
Disease Entry ICD 11 Status REF
Gastric adenocarcinoma 2B72 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 413.4
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H15N3O6S
IUPAC Name
3-[(4-methyl-2-nitro-5-pyridin-3-ylphenyl)sulfamoyl]benzoic acid
Canonical SMILES
CC1=CC(=C(C=C1C2=CN=CC=C2)NS(=O)(=O)C3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24)
InChIKey
QUQGQIASFYWKAB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86280646
CAS Number
1612888-66-0
TTD ID
D47MOS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fibroblast growth factor receptor 2 (FGFR2) TTGJVQM FGFR2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Gastric adenocarcinoma
ICD Disease Classification 2B72
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Fibroblast growth factor receptor 2 (FGFR2) DTT FGFR2 4.82E-01 -0.03 -0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT04071184) Study of Alofanib in Patients With Metastatic Gastric Cancer. U.S. National Institutes of Health.
2 Corrigendum to 'Targeting FGFR2 with alofanib (RPT835) shows potent activity in tumour models' [Eur J Cancer 61 (2016) 20-28]. Eur J Cancer. 2017 Jan;70:156.