ID: ALA4243256

Max Phase: Preclinical

Molecular Formula: C16H16F3N7O

Molecular Weight: 379.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(NC2CCNCC2)n1

Standard InChI:  InChI=1S/C16H16F3N7O/c17-16(18,19)27-12-3-1-10(2-4-12)22-14-24-13(9-20)25-15(26-14)23-11-5-7-21-8-6-11/h1-4,11,21H,5-8H2,(H2,22,23,24,25,26)

Standard InChI Key:  NEFVERIOUCVCKE-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: 379.35

Molecular Weight (Monoisotopic): 379.1368

AlogP: 2.55

#Rotatable Bonds: 5

Polar Surface Area: 107.78

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.58

CX Basic pKa: 9.98

CX LogP: 3.66

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -1.28

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