ID: ALA5184015

Max Phase: Preclinical

Molecular Formula: C26H25N7O3

Molecular Weight: 483.53

Representations

Canonical SMILES:  COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)c(OC)c5)c4c3c2)cn1

Standard InChI:  InChI=1S/C26H25N7O3/c1-35-22-14-18(5-7-21(22)32-11-9-27-10-12-32)33-25-19-13-16(17-4-8-23(36-2)28-15-17)3-6-20(19)29-26(34)24(25)30-31-33/h3-8,13-15,27H,9-12H2,1-2H3,(H,29,34)

Standard InChI Key:  VMMREKSYABLHJK-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: 483.53

Molecular Weight (Monoisotopic): 483.2019

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 110.19

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.26

CX Basic pKa: 8.86

CX LogP: 3.03

CX LogD: 1.57

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.39

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