N-(3-(3'',5''-Dimethylphenylamino)-8-nitro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide

ID: ALA3262080

Chembl Id: CHEMBL3262080

PubChem CID: 90656656

Max Phase: Preclinical

Molecular Formula: C24H19N3O6S

Molecular Weight: 477.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(cccc3[N+](=O)[O-])C2=O)c1

Standard InChI:  InChI=1S/C24H19N3O6S/c1-14-11-15(2)13-16(12-14)25-21-22(26-34(32,33)17-7-4-3-5-8-17)24(29)20-18(23(21)28)9-6-10-19(20)27(30)31/h3-13,25-26H,1-2H3

Standard InChI Key:  KETGPIPAOWUXRV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3262080

   N-[3-(3,5-dimethylanilino)-8-nitro-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 477.50

Molecular Weight (Monoisotopic): 477.0995

AlogP: 3.89

#Rotatable Bonds: 6

Polar Surface Area: 135.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.95

References

1. Egleton JE, Thinnes CC, Seden PT, Laurieri N, Lee SP, Hadavizadeh KS, Measures AR, Jones AM, Thompson S, Varney A, Wynne GM, Ryan A, Sim E, Russell AJ..  (2014)  Structure-activity relationships and colorimetric properties of specific probes for the putative cancer biomarker human arylamine N-acetyltransferase 1.,  22  (11): [PMID:24758871] [10.1016/j.bmc.2014.03.015]

Source

Source(1):

• Scientific Literature