ID: ALA5220195

Max Phase: Preclinical

Molecular Formula: C16H18BrN5

Molecular Weight: 360.26

Representations

Canonical SMILES:  CC(C)(C)CN(Cc1ccc(Br)cn1)c1nccc(C#N)n1

Standard InChI:  InChI=1S/C16H18BrN5/c1-16(2,3)11-22(10-14-5-4-12(17)9-20-14)15-19-7-6-13(8-18)21-15/h4-7,9H,10-11H2,1-3H3

Standard InChI Key:  IPHPGAHTQVLXJJ-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: 360.26

Molecular Weight (Monoisotopic): 359.0746

AlogP: 3.56

#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: 2.44

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.54

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