ID: ALA2408146

Max Phase: Preclinical

Molecular Formula: C23H15N5O2

Molecular Weight: 393.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cccnc1)c1cc2c(-c3cccnc3)nn(-c3ccccc3)c2[nH]c1=O

Standard InChI:  InChI=1S/C23H15N5O2/c29-21(16-7-5-11-25-14-16)19-12-18-20(15-6-4-10-24-13-15)27-28(22(18)26-23(19)30)17-8-2-1-3-9-17/h1-14H,(H,26,30)

Standard InChI Key:  BYSAGELZWFSIFQ-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: 393.41

Molecular Weight (Monoisotopic): 393.1226

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 93.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.32

CX Basic pKa: 4.27

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.25

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