4-(2-(Benzyloxy)phenyl)-1-pentyl-1H-imidazol-2-amine Hydrochloride

ID: ALA4795714

Chembl Id: CHEMBL4795714

PubChem CID: 162673351

Max Phase: Preclinical

Molecular Formula: C21H26ClN3O

Molecular Weight: 335.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCn1cc(-c2ccccc2OCc2ccccc2)nc1N.Cl

Standard InChI:  InChI=1S/C21H25N3O.ClH/c1-2-3-9-14-24-15-19(23-21(24)22)18-12-7-8-13-20(18)25-16-17-10-5-4-6-11-17;/h4-8,10-13,15H,2-3,9,14,16H2,1H3,(H2,22,23);1H

Standard InChI Key:  BXTXRTYCGTUURB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.45

Molecular Weight (Monoisotopic): 335.1998

AlogP: 4.90

#Rotatable Bonds: 8

Polar Surface Area: 53.07

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.78

CX LogP: 5.30

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -0.69

References

1. Beesu M,Caruso G,Salyer AC,Shukla NM,Khetani KK,Smith LJ,Fox LM,Tanji H,Ohto U,Shimizu T,David SA.  (2016)  Identification of a Human Toll-Like Receptor (TLR) 8-Specific Agonist and a Functional Pan-TLR Inhibitor in 2-Aminoimidazoles.,  59  (7.0): [PMID:26966993] [10.1021/acs.jmedchem.6b00023]

Source

Source(1):

• Scientific Literature