ID: ALA4251370

Max Phase: Preclinical

Molecular Formula: C16H18N6O2

Molecular Weight: 326.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1nc(NC[C@@H](O)c2ccccc2)nc(N2CCOCC2)n1

Standard InChI:  InChI=1S/C16H18N6O2/c17-10-14-19-15(18-11-13(23)12-4-2-1-3-5-12)21-16(20-14)22-6-8-24-9-7-22/h1-5,13,23H,6-9,11H2,(H,18,19,20,21)/t13-/m1/s1

Standard InChI Key:  DLVIQZHJLFTHNM-CYBMUJFWSA-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: 326.36

Molecular Weight (Monoisotopic): 326.1491

AlogP: 0.73

#Rotatable Bonds: 5

Polar Surface Area: 107.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.54

CX Basic pKa: 2.79

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -1.40

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