2-(4-chlorophenoxy)-N-(4-(N-thiazol-2-ylsulfamoyl)naphthalen-1-yl)acetamide

ID: ALA3890550

Chembl Id: CHEMBL3890550

PubChem CID: 16051228

Max Phase: Preclinical

Molecular Formula: C21H16ClN3O4S2

Molecular Weight: 473.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12

Standard InChI:  InChI=1S/C21H16ClN3O4S2/c22-14-5-7-15(8-6-14)29-13-20(26)24-18-9-10-19(17-4-2-1-3-16(17)18)31(27,28)25-21-23-11-12-30-21/h1-12H,13H2,(H,23,25)(H,24,26)

Standard InChI Key:  LEYMJQHFRUFDOP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3890550

   2-(4-chlorophenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]acetamide

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: 473.96

Molecular Weight (Monoisotopic): 473.0271

AlogP: 4.77

#Rotatable Bonds: 7

Polar Surface Area: 97.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.68

CX Basic pKa: 0.59

CX LogP: 4.15

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -2.14

References

1.  (2012)  Bicyclic derivatives as modulators of voltage gated ion channels, 

Source

Source(1):

• Patent Bioactivity Data