Details of the Drug

General Information of Drug (ID: DMM0TL6)

Drug Name

4-Chloro-N-(4-nitro-benzoyl)-benzenesulfonamide

Synonyms

CHEMBL436085; 36965-16-9; CTK1A9789; DTXSID10465969; ZINC16740685; AKOS002221762; Benzamide, N-[(4-chlorophenyl)sulfonyl]-4-nitro-

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)

340.74

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H9ClN2O5S
IUPAC Name: N-(4-chlorophenyl)sulfonyl-4-nitrobenzamide
Canonical SMILES: C1=CC(=CC=C1C(=O)NS(=O)(=O)C2=CC=C(C=C2)Cl)[N+](=O)[O-]
InChI: InChI=1S/C13H9ClN2O5S/c14-10-3-7-12(8-4-10)22(20,21)15-13(17)9-1-5-11(6-2-9)16(18)19/h1-8H,(H,15,17)
InChIKey: NOPPJNVGKXKZSN-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.