(R)-3-((3-amino-6-((3,4-dimethoxypyridin-2-yl)methoxy)-1,2,4-triazin-5-yl)amino)hexan-1-ol

ID: ALA5280595

Chembl Id: CHEMBL5280595

Max Phase: Preclinical

Molecular Formula: C17H26N6O4

Molecular Weight: 378.43

Names and Identifiers

Canonical SMILES:  CCC[C@H](CCO)Nc1nc(N)nnc1OCc1nccc(OC)c1OC

Standard InChI:  InChI=1S/C17H26N6O4/c1-4-5-11(7-9-24)20-15-16(22-23-17(18)21-15)27-10-12-14(26-3)13(25-2)6-8-19-12/h6,8,11,24H,4-5,7,9-10H2,1-3H3,(H3,18,20,21,23)/t11-/m1/s1

Standard InChI Key:  MVRHZNUNGWMJAZ-LLVKDONJSA-N

Alternative Forms

1. Parent:

   

   ALA5280595

   ---

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: 378.43

Molecular Weight (Monoisotopic): 378.2016

AlogP: 1.41

#Rotatable Bonds: 11

Polar Surface Area: 137.53

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.23

CX LogP: 0.45

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -0.33

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