N-butyl-3-(2-hydroxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

ID: ALA4457385

Chembl Id: CHEMBL4457385

PubChem CID: 136249157

Max Phase: Preclinical

Molecular Formula: C20H22N4O2

Molecular Weight: 350.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN(Cc1ccncc1)C(=O)c1cc(-c2ccccc2O)n[nH]1

Standard InChI:  InChI=1S/C20H22N4O2/c1-2-3-12-24(14-15-8-10-21-11-9-15)20(26)18-13-17(22-23-18)16-6-4-5-7-19(16)25/h4-11,13,25H,2-3,12,14H2,1H3,(H,22,23)

Standard InChI Key:  AGRXCVAQHVIZKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4457385

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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

Calculated Properties

Molecular Weight: 350.42

Molecular Weight (Monoisotopic): 350.1743

AlogP: 3.62

#Rotatable Bonds: 7

Polar Surface Area: 82.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.05

CX Basic pKa: 5.02

CX LogP: 3.06

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.42

References

1. Guo F, Zhao S, Li X..  (2019)  Discovery of novel pyruvate dehydrogenase kinases inhibitors by screening of an in-house small molecule library for anti-lung cancer therapeutics.,  29  (2): [PMID:30470491] [10.1016/j.bmcl.2018.11.035]

Source

Source(1):

• Scientific Literature