ID: ALA5187723

Max Phase: Preclinical

Molecular Formula: C23H20N4O3

Molecular Weight: 400.44

Representations

Canonical SMILES:  COc1ccc(Cn2nnc(O)c2C(=O)Nc2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C23H20N4O3/c1-30-20-13-7-16(8-14-20)15-27-21(23(29)25-26-27)22(28)24-19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14,29H,15H2,1H3,(H,24,28)

Standard InChI Key:  KNABMHWGXWQSLP-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: 400.44

Molecular Weight (Monoisotopic): 400.1535

AlogP: 3.96

#Rotatable Bonds: 6

Polar Surface Area: 89.27

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.35

CX Basic pKa:

CX LogP: 4.54

CX LogD: 3.03

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.37

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