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

ID: ALA5285197

Chembl Id: CHEMBL5285197

Max Phase: Preclinical

Molecular Formula: C15H21N5O2

Molecular Weight: 303.37

Names and Identifiers

Canonical SMILES:  CCCCNc1nc(N)nnc1OCc1ccccc1OC

Standard InChI:  InChI=1S/C15H21N5O2/c1-3-4-9-17-13-14(19-20-15(16)18-13)22-10-11-7-5-6-8-12(11)21-2/h5-8H,3-4,9-10H2,1-2H3,(H3,16,17,18,20)

Standard InChI Key:  QXJSCXMHKKWNJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285197

   ---

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: 303.37

Molecular Weight (Monoisotopic): 303.1695

AlogP: 2.25

#Rotatable Bonds: 8

Polar Surface Area: 95.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.96

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -0.99

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