SID4258378

ID: ALA3144916

PubChem CID: 712750

Max Phase: Preclinical

Molecular Formula: C14H13N3O

Molecular Weight: 239.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2c(=O)n(-c3ccccc3)[nH]c2n1

Standard InChI:  InChI=1S/C14H13N3O/c1-9-8-10(2)15-13-12(9)14(18)17(16-13)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,16)

Standard InChI Key:  AIVMGHCZMXTOIM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7055    1.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -0.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -1.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -0.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -0.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0
  2  3  1  0
  2  7  1  0
  2  9  1  0
  3  6  1  0
  4  6  2  0
  4 10  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  8 11  1  0
  8 14  1  0
  9 12  2  0
  9 13  1  0
 10 11  2  0
 10 17  1  0
 12 15  1  0
 13 16  2  0
 15 18  2  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3144916

   4,6-Dimethyl-2-phenyl-2H-pyrazolo[3,4-b]pyridin-3-ol

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: 239.28

Molecular Weight (Monoisotopic): 239.1059

AlogP: 2.33

#Rotatable Bonds: 1

Polar Surface Area: 50.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.73

CX Basic pKa: 5.40

CX LogP: 3.51

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

2. Hajdú I, Kardos J, Major B, Fabó G, Lőrincz Z, Cseh S, Dormán G..  (2018)  Inhibition of the LOX enzyme family members with old and new ligands. Selectivity analysis revisited.,  28  (18): [PMID:30098867] [10.1016/j.bmcl.2018.07.001]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays