4-chloro-2-(5-phenyl-1-(pyridin-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenol

ID: ALA4635246

Chembl Id: CHEMBL4635246

PubChem CID: 136912371

Max Phase: Preclinical

Molecular Formula: C20H16ClN3O

Molecular Weight: 349.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1ccc(Cl)cc1C1=NN(c2ccccn2)C(c2ccccc2)C1

Standard InChI:  InChI=1S/C20H16ClN3O/c21-15-9-10-19(25)16(12-15)17-13-18(14-6-2-1-3-7-14)24(23-17)20-8-4-5-11-22-20/h1-12,18,25H,13H2

Standard InChI Key:  BZSODIWLTBNDQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4635246

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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: 349.82

Molecular Weight (Monoisotopic): 349.0982

AlogP: 4.80

#Rotatable Bonds: 3

Polar Surface Area: 48.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.14

CX Basic pKa: 4.28

CX LogP: 5.09

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.25

References

1. Chen X, Yang Y, Su L, Cui X, Shao J, Liu S, Zhao B, Miao J..  (2020)  Finding the mechanism of esterase D activation by a small molecule.,  30  (11): [PMID:32247735] [10.1016/j.bmcl.2020.127150]

Source

Source(1):

• Scientific Literature