Details of the Drug

General Information of Drug (ID: DM9C7GP)

Drug Name

NCI-58425

Synonyms

NCI-58425; CHEMBL493092; 1-(4-butoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene; NSC58425; AC1L6H0N; NCIOpen2_007805; CTK6E3412; ZINC1689072; NSC-58425; BDBM50253286; 1-(4 butoxyphenoxy)-2-nitro-4-(trifluoromethyl)-benzene

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

355.31

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C17H16F3NO4
IUPAC Name: 1-(4-butoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
Canonical SMILES: CCCCOC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChI: InChI=1S/C17H16F3NO4/c1-2-3-10-24-13-5-7-14(8-6-13)25-16-9-4-12(17(18,19)20)11-15(16)21(22)23/h4-9,11H,2-3,10H2,1H3
InChIKey: AOQOXPPRTCVMPF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 245951
TTD ID: D0B4KG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hormone sensitive lipase (LIPE)	TTLUQ8E	LIPS_HUMAN	Inhibitor	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Combining ligand-based pharmacophore modeling, quantitative structure-activity relationship analysis and in silico screening for the discovery of n... J Med Chem. 2008 Oct 23;51(20):6478-94.