ID: ALA5179811

Max Phase: Preclinical

Molecular Formula: C21H15N5O2

Molecular Weight: 369.38

Representations

Canonical SMILES:  COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccccc5)c4c3c2)cn1

Standard InChI:  InChI=1S/C21H15N5O2/c1-28-18-10-8-14(12-22-18)13-7-9-17-16(11-13)20-19(21(27)23-17)24-25-26(20)15-5-3-2-4-6-15/h2-12H,1H3,(H,23,27)

Standard InChI Key:  JGLDVPGBAXGGJR-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: 369.38

Molecular Weight (Monoisotopic): 369.1226

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 85.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.25

CX Basic pKa: 2.48

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.36

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