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]
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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]

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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

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)

MEA Detail

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.