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

ID: ALA5170401

Chembl Id: CHEMBL5170401

PubChem CID: 168271060

Max Phase: Preclinical

Molecular Formula: C24H22N4O4

Molecular Weight: 430.46

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H22N4O4/c1-31-20-11-9-16(10-12-20)15-28-22(24(30)26-27-28)23(29)25-19-7-3-5-17(13-19)18-6-4-8-21(14-18)32-2/h3-14,30H,15H2,1-2H3,(H,25,29)

Standard InChI Key:  DNBZNNPGBFGFNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170401

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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: 430.46

Molecular Weight (Monoisotopic): 430.1641

AlogP: 3.97

#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: 4.38

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.41

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