ID: ALA1934725

Max Phase: Preclinical

Molecular Formula: C24H16N4O3

Molecular Weight: 408.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(-c2ccc(O)cc2)c2c(-c3cccnc3)nn(-c3ccccc3)c2n1

Standard InChI:  InChI=1S/C24H16N4O3/c29-18-10-8-15(9-11-18)19-13-20(24(30)31)26-23-21(19)22(16-5-4-12-25-14-16)27-28(23)17-6-2-1-3-7-17/h1-14,29H,(H,30,31)

Standard InChI Key:  BPSASHTZTCKLOE-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: 408.42

Molecular Weight (Monoisotopic): 408.1222

AlogP: 4.55

#Rotatable Bonds: 4

Polar Surface Area: 101.13

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.43

CX Basic pKa: 4.23

CX LogP: 3.61

CX LogD: 1.09

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.81

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