SID87915634

ID: ALA3392470

PubChem CID: 8514638

Max Phase: Preclinical

Molecular Formula: C21H18N2O3S

Molecular Weight: 378.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCc2cc(S(=O)(=O)Nc3ccccc3-c3ccccc3)ccc2N1

Standard InChI:  InChI=1S/C21H18N2O3S/c24-21-13-10-16-14-17(11-12-19(16)22-21)27(25,26)23-20-9-5-4-8-18(20)15-6-2-1-3-7-15/h1-9,11-12,14,23H,10,13H2,(H,22,24)

Standard InChI Key:  PFFYFTUTHAVQCU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  1  0  0  0  0  0999 V2000
    2.2246    1.5929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    2.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -2.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    2.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -1.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    4.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    5.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    5.1653    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  7  1  0
  4 18  2  0
  5  9  1  0
  6 10  1  0
  6 18  1  0
  7 11  2  0
  7 13  1  0
  8 10  2  0
  8 11  1  0
  8 16  1  0
  9 12  2  0
  9 17  1  0
 10 14  1  0
 12 15  1  0
 12 19  1  0
 13 14  2  0
 15 23  2  0
 15 24  1  0
 16 20  1  0
 17 21  2  0
 18 20  1  0
 19 22  2  0
 21 22  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392470

   2-oxo-N-(2-phenylphenyl)-3,4-dihydro-1H-quinoline-6-sulfonamide

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: 378.45

Molecular Weight (Monoisotopic): 378.1038

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.63

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -1.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays