SID26669384

ID: ALA3197778

PubChem CID: 135549437

Max Phase: Preclinical

Molecular Formula: C19H18N4O2

Molecular Weight: 334.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\Nc1cc(C)nc(-c2ccccc2O)n1)c1ccccc1O

Standard InChI:  InChI=1S/C19H18N4O2/c1-12-11-18(21-19(20-12)15-8-4-6-10-17(15)25)23-22-13(2)14-7-3-5-9-16(14)24/h3-11,24-25H,1-2H3,(H,20,21,23)/b22-13+

Standard InChI Key:  XJVPYGXUZHQAQH-LPYMAVHISA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.9010    0.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -5.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 16  1  0
  3  7  2  0
  3  9  1  0
  4  7  1  0
  4 11  2  0
  5  6  1  0
  5  9  1  0
  6 15  2  0
  7  8  1  0
  8 10  1  0
  8 14  2  0
  9 12  2  0
 10 17  2  0
 11 12  1  0
 11 22  1  0
 13 15  1  0
 13 16  1  0
 13 19  2  0
 14 18  1  0
 15 25  1  0
 16 21  2  0
 17 20  1  0
 18 20  2  0
 19 23  1  0
 21 24  1  0
 23 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3197778

   ---

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: 334.38

Molecular Weight (Monoisotopic): 334.1430

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 90.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.29

CX Basic pKa: 4.35

CX LogP: 4.26

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.07

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays