SID49670824

ID: ALA1600684

PubChem CID: 726569

Max Phase: Preclinical

Molecular Formula: C18H17NO3S

Molecular Weight: 327.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1

Standard InChI:  InChI=1S/C18H17NO3S/c1-2-13-7-9-14(10-8-13)23(21,22)19-17-11-12-18(20)16-6-4-3-5-15(16)17/h3-12,19-20H,2H2,1H3

Standard InChI Key:  JJXIILZJBJAPRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.8540    1.0054    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    1.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    0.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    4.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    1.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039    2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1  9  1  0
  4 10  1  0
  5  7  1  0
  6  7  1  0
  6  8  1  0
  6 12  2  0
  7 11  2  0
  8 10  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 10 13  2  0
 11 13  1  0
 12 17  1  0
 14 18  1  0
 15 20  1  0
 16 21  2  0
 17 18  2  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1600684

   4-ethyl-N-(4-hydroxy-1-naphthyl)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: 327.41

Molecular Weight (Monoisotopic): 327.0929

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.88

CX Basic pKa: ┄

CX LogP: 4.10

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -1.01

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays