ID: ALA5219348

Max Phase: Preclinical

Molecular Formula: C23H24N4

Molecular Weight: 356.47

Representations

Canonical SMILES:  CC(C)(C)CN(Cc1ccc(-c2ccccc2)cc1)c1nccc(C#N)n1

Standard InChI:  InChI=1S/C23H24N4/c1-23(2,3)17-27(22-25-14-13-21(15-24)26-22)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-14H,16-17H2,1-3H3

Standard InChI Key:  TVEKAFPPBUQYEZ-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: 356.47

Molecular Weight (Monoisotopic): 356.2001

AlogP: 5.07

#Rotatable Bonds: 5

Polar Surface Area: 52.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -1.10

References

1. Jia Y, Wang K, Wang H, Zhang B, Yang K, Zhang Z, Dong H, Wang J..  (2022)  Discovery of selective covalent cathepsin K inhibitors containing novel 4-cyanopyrimidine warhead based on quantum chemical calculations and binding mode analysis.,  74  [PMID:36270112] [10.1016/j.bmc.2022.117053]

Source

Source(1):

• Scientific Literature