ID: ALA4872233

Max Phase: Preclinical

Molecular Formula: C20H17N5O2

Molecular Weight: 359.39

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2n[nH]c3ncc(-c4ccc(NC(N)=O)cc4)cc23)cc1

Standard InChI:  InChI=1S/C20H17N5O2/c1-27-16-8-4-13(5-9-16)18-17-10-14(11-22-19(17)25-24-18)12-2-6-15(7-3-12)23-20(21)26/h2-11H,1H3,(H3,21,23,26)(H,22,24,25)

Standard InChI Key:  APFOPVHPNQUBPI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 359.39

Molecular Weight (Monoisotopic): 359.1382

AlogP: 3.79

#Rotatable Bonds: 4

Polar Surface Area: 105.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.86

CX Basic pKa: 1.91

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.28

References

1. Park A, Hwang J, Lee JY, Heo EJ, Na YJ, Kang S, Jeong KS, Kim KY, Shin SJ, Lee H..  (2021)  Synthesis of novel 1H-Pyrazolo[3,4-b]pyridine derivatives as DYRK 1A/1B inhibitors.,  47  [PMID:34182093] [10.1016/j.bmcl.2021.128226]

Source

Source(1):

• Scientific Literature