ID: ALA1934721

Max Phase: Preclinical

Molecular Formula: C31H20N6O3

Molecular Weight: 524.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)nc3c2c(-c2cccnc2)nn3-c2ccccc2)cc1

Standard InChI:  InChI=1S/C31H20N6O3/c1-40-25-15-11-20(12-16-25)27-26(18-32)29(21-9-13-24(14-10-21)37(38)39)34-31-28(27)30(22-6-5-17-33-19-22)35-36(31)23-7-3-2-4-8-23/h2-17,19H,1H3

Standard InChI Key:  RQDNXSXQTADUPP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 524.54

Molecular Weight (Monoisotopic): 524.1597

AlogP: 6.60

#Rotatable Bonds: 6

Polar Surface Area: 119.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.13

CX LogP: 6.36

CX LogD: 6.36

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -1.39

References

1. El-borai MA, Rizk HF, Abd-Aal MF, El-Deeb IY..  (2012)  Synthesis of pyrazolo[3,4-b]pyridines under microwave irradiation in multi-component reactions and their antitumor and antimicrobial activities - Part 1.,  48  [PMID:22178093] [10.1016/j.ejmech.2011.11.038]

Source

Source(1):

• Scientific Literature