4-Hydroxy-1-(4-methoxybenzyl)-N-(1-phenyl-1H-benzo[d]imidazole-5-yl)-1H-1,2,3-triazole-5-carboxamide

ID: ALA5183881

PubChem CID: 168284153

Max Phase: Preclinical

Molecular Formula: C24H20N6O3

Molecular Weight: 440.46

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2nnc(O)c2C(=O)Nc2ccc3c(c2)ncn3-c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H20N6O3/c1-33-19-10-7-16(8-11-19)14-30-22(24(32)27-28-30)23(31)26-17-9-12-21-20(13-17)25-15-29(21)18-5-3-2-4-6-18/h2-13,15,32H,14H2,1H3,(H,26,31)

Standard InChI Key:  OKQBCSHKMAYKNR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 28 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5183881

   ---

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: 440.46

Molecular Weight (Monoisotopic): 440.1597

AlogP: 3.63

#Rotatable Bonds: 6

Polar Surface Area: 107.09

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.65

CX Basic pKa: 2.57

CX LogP: 4.06

CX LogD: 2.55

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.81

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