ID: ALA5174723

Max Phase: Preclinical

Molecular Formula: C25H22ClN7O2

Molecular Weight: 487.95

Representations

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

Standard InChI:  InChI=1S/C25H22ClN7O2/c1-35-22-7-3-16(14-28-22)15-2-5-20-18(12-15)24-23(25(34)29-20)30-31-33(24)17-4-6-21(19(26)13-17)32-10-8-27-9-11-32/h2-7,12-14,27H,8-11H2,1H3,(H,29,34)

Standard InChI Key:  XUCKDROCCGFJIV-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: 487.95

Molecular Weight (Monoisotopic): 487.1524

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 100.96

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.26

CX Basic pKa: 8.85

CX LogP: 3.79

CX LogD: 2.34

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.56

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