N-4-Nitronaphthalen-1-yl-2,5-Dichlorobenzenesulfonamide

ID: ALA3608712

Chembl Id: CHEMBL3608712

PubChem CID: 122187081

Max Phase: Preclinical

Molecular Formula: C16H10Cl2N2O4S

Molecular Weight: 397.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc12

Standard InChI:  InChI=1S/C16H10Cl2N2O4S/c17-10-5-6-13(18)16(9-10)25(23,24)19-14-7-8-15(20(21)22)12-4-2-1-3-11(12)14/h1-9,19H

Standard InChI Key:  VZBUNQNZGCGVOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3608712

   ---

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: 397.24

Molecular Weight (Monoisotopic): 395.9738

AlogP: 4.86

#Rotatable Bonds: 4

Polar Surface Area: 89.31

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.46

CX Basic pKa: ┄

CX LogP: 4.60

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -2.01

References

1. Kril LM, Vilchez V, Jiang J, Turcios L, Chen C, Sviripa VM, Zhang W, Liu C, Spear B, Watt DS, Gedaly R..  (2015)  N-Aryl benzenesulfonamide inhibitors of [3H]-thymidine incorporation and β-catenin signaling in human hepatocyte-derived Huh-7 carcinoma cells.,  25  (18): [PMID:26243371] [10.1016/j.bmcl.2015.07.040]

2. Zhang W, Sviripa VM, Kril LM, Yu T, Xie Y, Hubbard WB, Sullivan PG, Chen X, Zhan CG, Yang-Hartwich Y, Evers BM, Spear BT, Gedaly R, Watt DS, Liu C..  (2019)  An Underlying Mechanism of Dual Wnt Inhibition and AMPK Activation: Mitochondrial Uncouplers Masquerading as Wnt Inhibitors.,  62  (24): [PMID:31774672] [10.1021/acs.jmedchem.9b01685]

Source

Source(1):

• Scientific Literature