SID85267903

ID: ALA3392433

PubChem CID: 44246501

Max Phase: Preclinical

Molecular Formula: C14H13N3O3S

Molecular Weight: 303.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCc2cc(S(=O)(=O)Nc3ccccn3)ccc2N1

Standard InChI:  InChI=1S/C14H13N3O3S/c18-14-7-4-10-9-11(5-6-12(10)16-14)21(19,20)17-13-3-1-2-8-15-13/h1-3,5-6,8-9H,4,7H2,(H,15,17)(H,16,18)

Standard InChI Key:  NGOFGKIJZDMOLS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  1  0  0  0  0  0999 V2000
    2.2245    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
    1.5101    2.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    2.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -1.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    3.7364    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   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.5507    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
    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
    2.2245    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    4.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    4.4508    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  8  1  0
  4 16  2  0
  5 14  1  0
  6 10  1  0
  6 16  1  0
  7 14  2  0
  7 19  1  0
  8 11  2  0
  8 12  1  0
  9 10  2  0
  9 11  1  0
  9 15  1  0
 10 13  1  0
 12 13  2  0
 14 18  1  0
 15 17  1  0
 16 17  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392433

   2-oxo-N-pyridin-2-yl-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: 303.34

Molecular Weight (Monoisotopic): 303.0678

AlogP: 1.77

#Rotatable Bonds: 3

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.97

CX Basic pKa: 0.47

CX LogP: 1.38

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays