ID: ALA5187692

Max Phase: Preclinical

Molecular Formula: C27H19N5O2

Molecular Weight: 445.48

Representations

Canonical SMILES:  COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(-c6ccccc6)cc5)c4c3c2)cn1

Standard InChI:  InChI=1S/C27H19N5O2/c1-34-24-14-10-20(16-28-24)19-9-13-23-22(15-19)26-25(27(33)29-23)30-31-32(26)21-11-7-18(8-12-21)17-5-3-2-4-6-17/h2-16H,1H3,(H,29,33)

Standard InChI Key:  APPRUQNMTPIDEX-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: 445.48

Molecular Weight (Monoisotopic): 445.1539

AlogP: 5.00

#Rotatable Bonds: 4

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: 5.26

CX LogD: 5.26

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.16

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