ID: ALA5219428

Max Phase: Preclinical

Molecular Formula: C15H17BrN4S

Molecular Weight: 365.30

Representations

Canonical SMILES:  CC(C)(C)CN(Cc1cc(Br)cs1)c1nccc(C#N)n1

Standard InChI:  InChI=1S/C15H17BrN4S/c1-15(2,3)10-20(8-13-6-11(16)9-21-13)14-18-5-4-12(7-17)19-14/h4-6,9H,8,10H2,1-3H3

Standard InChI Key:  HITMCDHLYWYWQU-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: 365.30

Molecular Weight (Monoisotopic): 364.0357

AlogP: 4.22

#Rotatable Bonds: 4

Polar Surface Area: 52.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -1.82

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