6-(4-Fluorophenyl)-4-(4-hydroxyphenyl)-1,3-diphenyl-1H-pyrazolo-[3,4-b]pyridine-5-carbonitrile

ID: ALA5184279

PubChem CID: 168279853

Max Phase: Preclinical

Molecular Formula: C31H19FN4O

Molecular Weight: 482.52

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2ccc(F)cc2)nc2c(c(-c3ccccc3)nn2-c2ccccc2)c1-c1ccc(O)cc1

Standard InChI:  InChI=1S/C31H19FN4O/c32-23-15-11-22(12-16-23)29-26(19-33)27(20-13-17-25(37)18-14-20)28-30(21-7-3-1-4-8-21)35-36(31(28)34-29)24-9-5-2-6-10-24/h1-18,37H

Standard InChI Key:  DEEPIAVUPICSMT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5184279

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 482.52

Molecular Weight (Monoisotopic): 482.1543

AlogP: 7.14

#Rotatable Bonds: 4

Polar Surface Area: 74.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.70

CX Basic pKa: 0.73

CX LogP: 7.64

CX LogD: 7.62

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.04

References

1. Barghash RF, Eldehna WM, Kovalová M, Vojáčková V, Kryštof V, Abdel-Aziz HA..  (2022)  One-pot three-component synthesis of novel pyrazolo[3,4-b]pyridines as potent antileukemic agents.,  227  [PMID:34731763] [10.1016/j.ejmech.2021.113952]

Source

Source(1):

• Scientific Literature