SID847478

ID: ALA1604265

PubChem CID: 135408348

Max Phase: Preclinical

Molecular Formula: C19H16N4O3

Molecular Weight: 348.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CC(=O)C(c2nc(O)c3ccccc3n2)=C1N

Standard InChI:  InChI=1S/C19H16N4O3/c1-26-15-9-5-4-8-13(15)23-10-14(24)16(17(23)20)18-21-12-7-3-2-6-11(12)19(25)22-18/h2-9H,10,20H2,1H3,(H,21,22,25)

Standard InChI Key:  NJALYGUGCOGFLT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.6263   -0.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -1.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    0.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784    1.6272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2 17  1  0
  2 26  1  0
  3 16  1  0
  4  9  1  0
  4 12  1  0
  4 13  1  0
  5 10  1  0
  5 14  2  0
  6 10  2  0
  6 16  1  0
  7  9  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 13  1  0
 12 17  1  0
 12 18  2  0
 14 15  1  0
 14 19  1  0
 15 16  2  0
 15 20  1  0
 17 21  2  0
 18 22  1  0
 19 23  2  0
 20 24  2  0
 21 25  1  0
 22 25  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604265

   ---

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: 348.36

Molecular Weight (Monoisotopic): 348.1222

AlogP: 2.06

#Rotatable Bonds: 3

Polar Surface Area: 101.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.83

CX Basic pKa: ┄

CX LogP: 4.05

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays