ID: ALA5219902

Max Phase: Preclinical

Molecular Formula: C20H21N5

Molecular Weight: 331.42

Representations

Canonical SMILES:  CC(C)(C)CN(Cc1ccc2cccnc2c1)c1nccc(C#N)n1

Standard InChI:  InChI=1S/C20H21N5/c1-20(2,3)14-25(19-23-10-8-17(12-21)24-19)13-15-6-7-16-5-4-9-22-18(16)11-15/h4-11H,13-14H2,1-3H3

Standard InChI Key:  GSSKIDMWROBJIZ-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: 331.42

Molecular Weight (Monoisotopic): 331.1797

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 65.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.14

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.35

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