ID: ALA5220424

Max Phase: Preclinical

Molecular Formula: C17H19BrN4

Molecular Weight: 359.27

Representations

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

Standard InChI:  InChI=1S/C17H19BrN4/c1-17(2,3)12-22(11-13-4-6-14(18)7-5-13)16-20-9-8-15(10-19)21-16/h4-9H,11-12H2,1-3H3

Standard InChI Key:  UJFTZERUUFKJAO-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: 359.27

Molecular Weight (Monoisotopic): 358.0793

AlogP: 4.16

#Rotatable Bonds: 4

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: 5.19

CX LogD: 5.19

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -1.38

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