Details of the Drug

General Information of Drug (ID: DMGS6HB)

Drug Name

NSC-89508

Synonyms

NSC-89508; CHEMBL1165457; N-(4-((4-chlorophenylthio)methyl)phenyl)benzenesulfonamide; NSC89508; AC1L61AV; BDBM50320480

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)

389.9

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H16ClNO2S2
IUPAC Name: N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]benzenesulfonamide
Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CSC3=CC=C(C=C3)Cl
InChI: InChI=1S/C19H16ClNO2S2/c20-16-8-12-18(13-9-16)24-14-15-6-10-17(11-7-15)21-25(22,23)19-4-2-1-3-5-19/h1-13,21H,14H2
InChIKey: WQKPRWBYNOIBTL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholesteryl ester transfer protein (CETP)	TTFQAYR	CETP_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
Cholesteryl ester transfer protein (CETP)	DTT	CETP	8.86E-01	-0.1	-0.6

Molecular Expression Atlas (MEA)

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References

1	Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic expl... Eur J Med Chem. 2010 Apr;45(4):1598-617.