ID: ALA5182037

Max Phase: Preclinical

Molecular Formula: C34H30F3N7O3

Molecular Weight: 641.65

Representations

Canonical SMILES:  COc1ccc(Cn2c(=O)c3nnn(-c4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c3cc(-c4ccc(OC)nc4)ccc32)cc1

Standard InChI:  InChI=1S/C34H30F3N7O3/c1-46-25-8-3-21(4-9-25)20-43-28-10-5-22(23-6-12-30(47-2)39-19-23)17-26(28)32-31(33(43)45)40-41-44(32)24-7-11-29(27(18-24)34(35,36)37)42-15-13-38-14-16-42/h3-12,17-19,38H,13-16,20H2,1-2H3

Standard InChI Key:  WITCSGDSOQLVCT-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: 641.65

Molecular Weight (Monoisotopic): 641.2362

AlogP: 5.29

#Rotatable Bonds: 7

Polar Surface Area: 99.33

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.85

CX LogP: 5.50

CX LogD: 4.04

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.25

Np Likeness Score: -1.47

References

1. Ouyang Y, Si H, Zhu C, Zhong L, Ma H, Li Z, Xiong H, Liu T, Liu Z, Zhang Z, Zhang ZM, Cai Q..  (2022)  Discovery of 8-(6-Methoxypyridin-3-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,5-dihydro-4H-[1,2,3]triazolo[4,5-c]quinolin-4-one (CQ211) as a Highly Potent and Selective RIOK2 Inhibitor.,  65  (11.0): [PMID:35584513] [10.1021/acs.jmedchem.2c00271]

Source

Source(1):

• Scientific Literature