ID: ALA5184335

Max Phase: Preclinical

Molecular Formula: C27H24F3N7O2

Molecular Weight: 535.53

Representations

Canonical SMILES:  CCOc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1

Standard InChI:  InChI=1S/C27H24F3N7O2/c1-2-39-23-8-4-17(15-32-23)16-3-6-21-19(13-16)25-24(26(38)33-21)34-35-37(25)18-5-7-22(20(14-18)27(28,29)30)36-11-9-31-10-12-36/h3-8,13-15,31H,2,9-12H2,1H3,(H,33,38)

Standard InChI Key:  XXZJICPIOMSRER-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: 535.53

Molecular Weight (Monoisotopic): 535.1944

AlogP: 4.15

#Rotatable Bonds: 5

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: 4.42

CX LogD: 2.97

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -1.50

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