6-(benzyloxy)-N5-butyl-1,2,4-triazine-3,5-diamine

ID: ALA5276805

Chembl Id: CHEMBL5276805

Max Phase: Preclinical

Molecular Formula: C14H19N5O

Molecular Weight: 273.34

Names and Identifiers

Canonical SMILES:  CCCCNc1nc(N)nnc1OCc1ccccc1

Standard InChI:  InChI=1S/C14H19N5O/c1-2-3-9-16-12-13(18-19-14(15)17-12)20-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H3,15,16,17,19)

Standard InChI Key:  IOTPTFGFVXPNIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276805

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 273.34

Molecular Weight (Monoisotopic): 273.1590

AlogP: 2.24

#Rotatable Bonds: 7

Polar Surface Area: 85.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.96

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -1.02

References

1. Kaushik D, Kaur A, Petrovsky N, Salunke DB..  (2021)  Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles.,  12  (7.0): [PMID:34355178] [10.1039/D1MD00031D]

Source

Source(1):

• Scientific Literature