ID: ALA5220669

Max Phase: Preclinical

Molecular Formula: C19H21BrN4

Molecular Weight: 385.31

Representations

Canonical SMILES:  N#Cc1ccnc(N(Cc2ccc(Br)cc2)CC2CCCCC2)n1

Standard InChI:  InChI=1S/C19H21BrN4/c20-17-8-6-16(7-9-17)14-24(13-15-4-2-1-3-5-15)19-22-11-10-18(12-21)23-19/h6-11,15H,1-5,13-14H2

Standard InChI Key:  BVKBRZCCZQDLSU-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: 385.31

Molecular Weight (Monoisotopic): 384.0950

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 52.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.22

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