ID: ALA5174744

Max Phase: Preclinical

Molecular Formula: C24H20N2O4

Molecular Weight: 400.43

Representations

Canonical SMILES:  COc1ccc(Cc2onc(O)c2C(=O)Nc2cccc(-c3ccccc3)c2)cc1

Standard InChI:  InChI=1S/C24H20N2O4/c1-29-20-12-10-16(11-13-20)14-21-22(24(28)26-30-21)23(27)25-19-9-5-8-18(15-19)17-6-3-2-4-7-17/h2-13,15H,14H2,1H3,(H,25,27)(H,26,28)

Standard InChI Key:  SMWPRLORZMFEAU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 400.43

Molecular Weight (Monoisotopic): 400.1423

AlogP: 4.90

#Rotatable Bonds: 6

Polar Surface Area: 84.59

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.24

CX Basic pKa:

CX LogP: 5.07

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.90

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