ID: ALA5188981

Max Phase: Preclinical

Molecular Formula: C25H20F3N7O

Molecular Weight: 491.48

Representations

Canonical SMILES:  O=c1[nH]c2ccc(-c3cccnc3)cc2c2c1nnn2-c1ccc(N2CCNCC2)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C25H20F3N7O/c26-25(27,28)19-13-17(4-6-21(19)34-10-8-29-9-11-34)35-23-18-12-15(16-2-1-7-30-14-16)3-5-20(18)31-24(36)22(23)32-33-35/h1-7,12-14,29H,8-11H2,(H,31,36)

Standard InChI Key:  BWLUIBQVJJSIJG-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: 491.48

Molecular Weight (Monoisotopic): 491.1681

AlogP: 3.75

#Rotatable Bonds: 3

Polar Surface Area: 91.73

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.25

CX Basic pKa: 8.85

CX LogP: 3.63

CX LogD: 2.17

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.38

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