ID: ALA1934723

Max Phase: Preclinical

Molecular Formula: C24H16N4O2

Molecular Weight: 392.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(-c2ccccc2)c2c(-c3cccnc3)nn(-c3ccccc3)c2n1

Standard InChI:  InChI=1S/C24H16N4O2/c29-24(30)20-14-19(16-8-3-1-4-9-16)21-22(17-10-7-13-25-15-17)27-28(23(21)26-20)18-11-5-2-6-12-18/h1-15H,(H,29,30)

Standard InChI Key:  MTAWZBRIERFNOJ-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: 392.42

Molecular Weight (Monoisotopic): 392.1273

AlogP: 4.85

#Rotatable Bonds: 4

Polar Surface Area: 80.90

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.43

CX Basic pKa: 4.23

CX LogP: 3.91

CX LogD: 1.40

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.97

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