ID: ALA5192566

Max Phase: Preclinical

Molecular Formula: C27H24F3N7O2

Molecular Weight: 535.53

Representations

Canonical SMILES:  COc1ccc(-c2ccc3c(c2)c2c(nnn2-c2ccc(N4CCNCC4)c(C(F)(F)F)c2)c(=O)n3C)cn1

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

Standard InChI Key:  WKSJMIBGQXXHNL-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: 3.77

#Rotatable Bonds: 4

Polar Surface Area: 90.10

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.85

CX LogP: 3.93

CX LogD: 2.48

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -1.47

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