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

ID: ALA5275220

Chembl Id: CHEMBL5275220

Max Phase: Preclinical

Molecular Formula: C11H21N5O2

Molecular Weight: 255.32

Names and Identifiers

Canonical SMILES:  CCCC[C@H](CCO)Nc1nc(N)nnc1OC

Standard InChI:  InChI=1S/C11H21N5O2/c1-3-4-5-8(6-7-17)13-9-10(18-2)15-16-11(12)14-9/h8,17H,3-7H2,1-2H3,(H3,12,13,14,16)/t8-/m1/s1

Standard InChI Key:  UYAIFZYFIXJEDE-MRVPVSSYSA-N

Alternative Forms

1. Parent:

   

   ALA5275220

   ---

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: 255.32

Molecular Weight (Monoisotopic): 255.1695

AlogP: 0.82

#Rotatable Bonds: 8

Polar Surface Area: 106.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.96

CX LogP: 0.62

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.63

Np Likeness Score: -0.15

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