4-(4-Fluorophenyl)-1-pentyl-1H-imidazol-2-amine Hydrochloride

ID: ALA4789165

Chembl Id: CHEMBL4789165

PubChem CID: 162669679

Max Phase: Preclinical

Molecular Formula: C14H19ClFN3

Molecular Weight: 247.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCn1cc(-c2ccc(F)cc2)nc1N.Cl

Standard InChI:  InChI=1S/C14H18FN3.ClH/c1-2-3-4-9-18-10-13(17-14(18)16)11-5-7-12(15)8-6-11;/h5-8,10H,2-4,9H2,1H3,(H2,16,17);1H

Standard InChI Key:  DZQWBBYVKKZPGW-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: 247.32

Molecular Weight (Monoisotopic): 247.1485

AlogP: 3.46

#Rotatable Bonds: 5

Polar Surface Area: 43.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.88

CX LogP: 3.88

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: -1.21

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]

2. Talukdar A, Ganguly D, Roy S, Das N, Sarkar D..  (2021)  Structural Evolution and Translational Potential for Agonists and Antagonists of Endosomal Toll-like Receptors.,  64  (12.0): [PMID:34107682] [10.1021/acs.jmedchem.1c00300]

Source

Source(1):

• Scientific Literature