ID: ALA2408147

Max Phase: Preclinical

Molecular Formula: C25H18N4O2

Molecular Weight: 406.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)c2cc3c(-c4cccnc4)nn(-c4ccccc4)c3[nH]c2=O)cc1

Standard InChI:  InChI=1S/C25H18N4O2/c1-16-9-11-17(12-10-16)23(30)21-14-20-22(18-6-5-13-26-15-18)28-29(24(20)27-25(21)31)19-7-3-2-4-8-19/h2-15H,1H3,(H,27,31)

Standard InChI Key:  JTAPKLKGOFTNMO-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: 406.45

Molecular Weight (Monoisotopic): 406.1430

AlogP: 4.32

#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: 4.44

CX LogD: 4.44

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.37

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