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

ID: ALA5172767

Chembl Id: CHEMBL5172767

PubChem CID: 163408925

Max Phase: Preclinical

Molecular Formula: C26H22F3N7O2

Molecular Weight: 521.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H22F3N7O2/c1-38-22-7-3-16(14-31-22)15-2-5-20-18(12-15)24-23(25(37)32-20)33-34-36(24)17-4-6-21(19(13-17)26(27,28)29)35-10-8-30-9-11-35/h2-7,12-14,30H,8-11H2,1H3,(H,32,37)

Standard InChI Key:  RGHLRMNPUGUZEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172767

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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

Calculated Properties

Molecular Weight: 521.50

Molecular Weight (Monoisotopic): 521.1787

AlogP: 3.76

#Rotatable Bonds: 4

Polar Surface Area: 100.96

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.26

CX Basic pKa: 8.85

CX LogP: 4.07

CX LogD: 2.61

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -1.44

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