2-Phenoxy-N-[4-(thiazol-2-ylsulfamoyl)-naphthalen-1-yl]-acetamide

ID: ALA3976615

PubChem CID: 16051135

Max Phase: Preclinical

Molecular Formula: C21H17N3O4S2

Molecular Weight: 439.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12

Standard InChI:  InChI=1S/C21H17N3O4S2/c25-20(14-28-15-6-2-1-3-7-15)23-18-10-11-19(17-9-5-4-8-16(17)18)30(26,27)24-21-22-12-13-29-21/h1-13H,14H2,(H,22,24)(H,23,25)

Standard InChI Key:  SDCQWRYGVULXRA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.5503   -3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2625   -1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3976615

   2-phenoxy-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: 439.52

Molecular Weight (Monoisotopic): 439.0660

AlogP: 4.11

#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: 3.55

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -2.03

References

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

Source

Source(1):

• Patent Bioactivity Data