2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol

ID: ALA5169996

Chembl Id: CHEMBL5169996

PubChem CID: 443276

Max Phase: Preclinical

Molecular Formula: C20H15N3O2

Molecular Weight: 329.36

Names and Identifiers

Canonical SMILES:  Oc1ccccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1

Standard InChI:  InChI=1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H

Standard InChI Key:  ZSVXKCSZMLMPBW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5169996

   2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol

Molecule Features

Natural Product: Yes

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: 329.36

Molecular Weight (Monoisotopic): 329.1164

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 71.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.40

CX Basic pKa: ┄

CX LogP: 5.17

CX LogD: 5.13

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -0.82

References

1. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

• Scientific Literature