ID: ALA4249139

Max Phase: Preclinical

Molecular Formula: C14H13FN6O

Molecular Weight: 300.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1

Standard InChI:  InChI=1S/C14H13FN6O/c15-10-1-3-11(4-2-10)17-13-18-12(9-16)19-14(20-13)21-5-7-22-8-6-21/h1-4H,5-8H2,(H,17,18,19,20)

Standard InChI Key:  VSVZDJHBJJEDIL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 300.30

Molecular Weight (Monoisotopic): 300.1135

AlogP: 1.46

#Rotatable Bonds: 3

Polar Surface Area: 86.96

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.05

CX Basic pKa: 1.67

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -2.14

References

1. Tber Z, Wartenberg M, Jacques JE, Roy V, Lecaille F, Warszycki D, Bojarski AJ, Lalmanach G, Agrofoglio LA..  (2018)  Selective inhibition of human cathepsin S by 2,4,6-trisubstituted 1,3,5-triazine analogs.,  26  (14): [PMID:30049585] [10.1016/j.bmc.2018.07.032]

Source

Source(1):

• Scientific Literature