SID24836706

ID: ALA3210849

PubChem CID: 9660732

Max Phase: Preclinical

Molecular Formula: C23H18N4O

Molecular Weight: 366.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1

Standard InChI:  InChI=1S/C23H18N4O/c1-16-6-4-7-17(12-16)14-25-27-23(28)20-13-22(18-8-5-11-24-15-18)26-21-10-3-2-9-19(20)21/h2-15H,1H3,(H,27,28)/b25-14+

Standard InChI Key:  XOXOGWHRRDLQMJ-AFUMVMLFSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.2489    3.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067   -1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093   -3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    8.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    9.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    8.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   10.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1574    9.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   10.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2  8  1  0
  2  9  2  0
  3  4  1  0
  3 11  1  0
  4 22  2  0
  5 17  2  0
  5 20  1  0
  6  7  1  0
  6  8  1  0
  6 13  2  0
  7 10  2  0
  7 11  1  0
  8 14  2  0
  9 10  1  0
  9 12  1  0
 12 17  1  0
 12 18  2  0
 13 15  1  0
 14 16  1  0
 15 16  2  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 23  2  0
 21 25  1  0
 23 24  1  0
 24 26  2  0
 24 28  1  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3210849

   N-[(E)-(3-methylphenyl)methylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide

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: 366.42

Molecular Weight (Monoisotopic): 366.1481

AlogP: 4.37

#Rotatable Bonds: 4

Polar Surface Area: 67.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.00

CX Basic pKa: 4.29

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -1.87

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays