4-Hydroxy-N-(3'-hydroxy-[1,1'-biphenyl]-3-yl)-1-(4-methoxybenzyl)-1H-1,2,3-triazole-5-carboxamide

ID: ALA5204156

Chembl Id: CHEMBL5204156

PubChem CID: 168293976

Max Phase: Preclinical

Molecular Formula: C23H20N4O4

Molecular Weight: 416.44

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(-c3cccc(O)c3)c2)cc1

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

Standard InChI Key:  SFATVKLJAFSIEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204156

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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: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 109.50

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.35

CX Basic pKa: ┄

CX LogP: 4.23

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.23

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