ID: ALA4248476

Max Phase: Preclinical

Molecular Formula: C14H13N7O3

Molecular Weight: 327.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1nc(Nc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1

Standard InChI:  InChI=1S/C14H13N7O3/c15-9-12-17-13(16-10-2-1-3-11(8-10)21(22)23)19-14(18-12)20-4-6-24-7-5-20/h1-3,8H,4-7H2,(H,16,17,18,19)

Standard InChI Key:  LTEDERVMQUPCSO-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: 327.30

Molecular Weight (Monoisotopic): 327.1080

AlogP: 1.23

#Rotatable Bonds: 4

Polar Surface Area: 130.10

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.34

CX Basic pKa: 1.63

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -2.17

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