SID26663342

ID: ALA3208802

PubChem CID: 135628194

Max Phase: Preclinical

Molecular Formula: C19H15N5O

Molecular Weight: 329.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccccc2c(=O)n1/N=C/c1c[nH]nc1-c1ccccc1

Standard InChI:  InChI=1S/C19H15N5O/c1-13-22-17-10-6-5-9-16(17)19(25)24(13)21-12-15-11-20-23-18(15)14-7-3-2-4-8-14/h2-12H,1H3,(H,20,23)/b21-12+

Standard InChI Key:  YYKAIOWTGLZQLG-CIAFOILYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.2928   -2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 N   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
   -3.9122   -1.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8672   -1.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -3.2853    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
   -6.5121   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8636   -0.8715    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
   -5.2109   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1671    0.5982    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
   -6.6498   -2.9733    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
   -3.6486    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1322    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6269    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5512    3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0459    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0081    3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2  4  1  0
  2  8  1  0
  2 10  1  0
  3  9  1  0
  3 10  2  0
  4 14  2  0
  5  6  1  0
  5 12  2  0
  6 17  1  0
  7  8  1  0
  7  9  1  0
  7 13  2  0
  9 16  2  0
 10 20  1  0
 11 12  1  0
 11 14  1  0
 11 17  2  0
 12 15  1  0
 13 18  1  0
 15 21  2  0
 15 22  1  0
 16 19  1  0
 18 19  2  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3208802

   ---

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: 329.36

Molecular Weight (Monoisotopic): 329.1277

AlogP: 2.98

#Rotatable Bonds: 3

Polar Surface Area: 75.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.98

CX Basic pKa: 3.32

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.61

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays