2-(3-chloro-4-fluorophenoxy)-N-(4-(N-thiazol-2-ylsulfamoyl)naphthalen-1-yl)acetamide

ID: ALA3952545

Chembl Id: CHEMBL3952545

PubChem CID: 16051223

Max Phase: Preclinical

Molecular Formula: C21H15ClFN3O4S2

Molecular Weight: 491.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12

Standard InChI:  InChI=1S/C21H15ClFN3O4S2/c22-16-11-13(5-6-17(16)23)30-12-20(27)25-18-7-8-19(15-4-2-1-3-14(15)18)32(28,29)26-21-24-9-10-31-21/h1-11H,12H2,(H,24,26)(H,25,27)

Standard InChI Key:  CNNSZJLYBHPEFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3952545

   2-(3-chloro-4-fluorophenoxy)-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: 491.95

Molecular Weight (Monoisotopic): 491.0177

AlogP: 4.91

#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: 4.29

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -2.41

References

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

Source

Source(1):

• Patent Bioactivity Data