4-Hydroxy-1-(4-methoxybenzyl)-N-(4-phenoxyphenyl)-1H-1,2,3-triazole-5-carboxamide

ID: ALA5175151

Chembl Id: CHEMBL5175151

PubChem CID: 168278074

Max Phase: Preclinical

Molecular Formula: C23H20N4O4

Molecular Weight: 416.44

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2nnc(O)c2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C23H20N4O4/c1-30-18-11-7-16(8-12-18)15-27-21(23(29)25-26-27)22(28)24-17-9-13-20(14-10-17)31-19-5-3-2-4-6-19/h2-14,29H,15H2,1H3,(H,24,28)

Standard InChI Key:  LTPSFEHNWMFDHW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175151

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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: 416.44

Molecular Weight (Monoisotopic): 416.1485

AlogP: 4.09

#Rotatable Bonds: 7

Polar Surface Area: 98.50

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.35

CX Basic pKa: ┄

CX LogP: 4.39

CX LogD: 2.88

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.36

References

1. Pippione AC, Kilic-Kurt Z, Kovachka S, Sainas S, Rolando B, Denasio E, Pors K, Adinolfi S, Zonari D, Bagnati R, Lolli ML, Spyrakis F, Oliaro-Bosso S, Boschi D..  (2022)  New aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the hydroxytriazole scaffold.,  237  [PMID:35447434] [10.1016/j.ejmech.2022.114366]

Source

Source(1):

• Scientific Literature