ID: ALA1934728

Max Phase: Preclinical

Molecular Formula: C26H21N5O2

Molecular Weight: 435.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(-c2cccnc2)nn3-c2ccccc2)cc1

Standard InChI:  InChI=1S/C26H21N5O2/c1-30(2)19-12-10-17(11-13-19)21-15-22(26(32)33)28-25-23(21)24(18-7-6-14-27-16-18)29-31(25)20-8-4-3-5-9-20/h3-16H,1-2H3,(H,32,33)

Standard InChI Key:  PUPPIEMSOLRATH-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: 435.49

Molecular Weight (Monoisotopic): 435.1695

AlogP: 4.91

#Rotatable Bonds: 5

Polar Surface Area: 84.14

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.37

CX Basic pKa: 4.75

CX LogP: 3.28

CX LogD: 1.52

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.15

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