ID: ALA4238536

Max Phase: Preclinical

Molecular Formula: C15H16N6O2

Molecular Weight: 312.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(Nc2nc(C#N)nc(N3CCOCC3)n2)c1

Standard InChI:  InChI=1S/C15H16N6O2/c1-22-12-4-2-3-11(9-12)17-14-18-13(10-16)19-15(20-14)21-5-7-23-8-6-21/h2-4,9H,5-8H2,1H3,(H,17,18,19,20)

Standard InChI Key:  UHCQVUSKXCWEQL-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: 312.33

Molecular Weight (Monoisotopic): 312.1335

AlogP: 1.33

#Rotatable Bonds: 4

Polar Surface Area: 96.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.54

CX Basic pKa: 1.65

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -1.91

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