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

ID: ALA5281452

Chembl Id: CHEMBL5281452

Max Phase: Preclinical

Molecular Formula: C13H18N6O

Molecular Weight: 274.33

Names and Identifiers

Canonical SMILES:  CCCCNc1nc(N)nnc1OCc1cccnc1

Standard InChI:  InChI=1S/C13H18N6O/c1-2-3-7-16-11-12(18-19-13(14)17-11)20-9-10-5-4-6-15-8-10/h4-6,8H,2-3,7,9H2,1H3,(H3,14,16,17,19)

Standard InChI Key:  QZBNNHRSODKXNR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281452

   ---

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: 274.33

Molecular Weight (Monoisotopic): 274.1542

AlogP: 1.64

#Rotatable Bonds: 7

Polar Surface Area: 98.84

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: 5.16

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -1.34

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