ID: ALA2408149

Max Phase: Preclinical

Molecular Formula: C24H15ClN4O2

Molecular Weight: 426.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(Cl)cc1)c1cc2c(-c3cccnc3)nn(-c3ccccc3)c2[nH]c1=O

Standard InChI:  InChI=1S/C24H15ClN4O2/c25-17-10-8-15(9-11-17)22(30)20-13-19-21(16-5-4-12-26-14-16)28-29(23(19)27-24(20)31)18-6-2-1-3-7-18/h1-14H,(H,27,31)

Standard InChI Key:  SZVWFIGQGYDEFM-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: 426.86

Molecular Weight (Monoisotopic): 426.0884

AlogP: 4.66

#Rotatable Bonds: 4

Polar Surface Area: 80.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.32

CX Basic pKa: 4.14

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.46

References

1. El-Borai MA, Rizk HF, Beltagy DM, El-Deeb IY..  (2013)  Microwave-assisted synthesis of some new pyrazolopyridines and their antioxidant, antitumor and antimicrobial activities.,  66  [PMID:23831694] [10.1016/j.ejmech.2013.04.043]

Source

Source(1):

• Scientific Literature