Details of the Drug

General Information of Drug (ID: DM6SI78)

Drug Name

4-Chloro-N-(2-methyl-benzoyl)-benzenesulfonamide

Synonyms

CHEMBL187769; MolPort-000-480-083; ZINC16740680; AKOS016874521; MCULE-6213547895; N-(4-chlorobenzenesulfonyl)-2-methylbenzamide; Z56665599

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): 0

Molecular Weight (mw)

309.8

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H12ClNO3S
IUPAC Name: N-(4-chlorophenyl)sulfonyl-2-methylbenzamide
Canonical SMILES: CC1=CC=CC=C1C(=O)NS(=O)(=O)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C14H12ClNO3S/c1-10-4-2-3-5-13(10)14(17)16-20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3,(H,16,17)
InChIKey: JQSONZDJELNSLQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_HUMAN	Inhibitor	[1]
Vascular endothelial growth factor receptor 3 (FLT-4)	TTDCBX5	VGFR3_HUMAN	Inhibitor	[1]
VEGFR1 messenger RNA (VEGFR1 mRNA)	TT1VAUK	VGFR1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Vascular endothelial growth factor receptor 2 (KDR)	DTT	KDR	1.98E-01	0.11	0.2
Vascular endothelial growth factor receptor 3 (FLT-4)	DTT	FLT4	6.00E-01	-0.04	-0.23
VEGFR1 messenger RNA (VEGFR1 mRNA)	DTT	FLT1	1.64E-05	0.29	0.51

Molecular Expression Atlas (MEA)

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References

1	Acyl sulfonamide anti-proliferatives: benzene substituent structure-activity relationships for a novel class of antitumor agents. J Med Chem. 2004 Oct 21;47(22):5367-80.