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

ID: ALA5270391

Chembl Id: CHEMBL5270391

Max Phase: Preclinical

Molecular Formula: C10H19N5O2

Molecular Weight: 241.29

Names and Identifiers

Canonical SMILES:  CCCCNc1nc(N)nnc1OCCOC

Standard InChI:  InChI=1S/C10H19N5O2/c1-3-4-5-12-8-9(17-7-6-16-2)14-15-10(11)13-8/h3-7H2,1-2H3,(H3,11,12,13,15)

Standard InChI Key:  VIHBVDINDVCXES-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270391

   ---

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: 241.29

Molecular Weight (Monoisotopic): 241.1539

AlogP: 0.69

#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: 4.97

CX LogP: 0.70

CX LogD: 0.70

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: -1.33

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