ID: ALA4854610

Max Phase: Preclinical

Molecular Formula: C20H25F3N8O

Molecular Weight: 450.47

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNCCN3CCOCC3)n2)cn1

Standard InChI:  InChI=1S/C20H25F3N8O/c21-20(22,23)17-14-28-19(29-16-3-2-15(12-24)27-13-16)30-18(17)26-5-1-4-25-6-7-31-8-10-32-11-9-31/h2-3,13-14,25H,1,4-11H2,(H2,26,28,29,30)

Standard InChI Key:  IDCWKROOQFCIGR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 450.47

Molecular Weight (Monoisotopic): 450.2103

AlogP: 2.23

#Rotatable Bonds: 10

Polar Surface Area: 111.02

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.97

CX Basic pKa: 9.85

CX LogP: 1.19

CX LogD: -0.76

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.76

References

1. Jin T, Xu L, Wang P, Hu X, Zhang R, Wu Z, Du W, Kan W, Li K, Wang C, Zhou Y, Li J, Liu T..  (2021)  Discovery and Development of a Potent, Selective, and Orally Bioavailable CHK1 Inhibitor Candidate: 5-((4-((3-Amino-3-methylbutyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)picolinonitrile.,  64  (20.0): [PMID:34665631] [10.1021/acs.jmedchem.1c00994]

Source

Source(1):

• Scientific Literature