ID: ALA1934720

Max Phase: Preclinical

Molecular Formula: C31H20FN5O

Molecular Weight: 497.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2c(C#N)c(-c3ccc(F)cc3)nc3c2c(-c2cccnc2)nn3-c2ccccc2)cc1

Standard InChI:  InChI=1S/C31H20FN5O/c1-38-25-15-11-20(12-16-25)27-26(18-33)29(21-9-13-23(32)14-10-21)35-31-28(27)30(22-6-5-17-34-19-22)36-37(31)24-7-3-2-4-8-24/h2-17,19H,1H3

Standard InChI Key:  DUFRZXKBNGDNLE-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: 497.53

Molecular Weight (Monoisotopic): 497.1652

AlogP: 6.84

#Rotatable Bonds: 5

Polar Surface Area: 76.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.13

CX LogP: 6.56

CX LogD: 6.56

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.39

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