1-Pentyl-4-(3-(trifluoromethyl)phenyl)-1H-imidazol-2-amine Hydrochloride

ID: ALA4795355

Chembl Id: CHEMBL4795355

PubChem CID: 162673973

Max Phase: Preclinical

Molecular Formula: C15H19ClF3N3

Molecular Weight: 297.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCn1cc(-c2cccc(C(F)(F)F)c2)nc1N.Cl

Standard InChI:  InChI=1S/C15H18F3N3.ClH/c1-2-3-4-8-21-10-13(20-14(21)19)11-6-5-7-12(9-11)15(16,17)18;/h5-7,9-10H,2-4,8H2,1H3,(H2,19,20);1H

Standard InChI Key:  ZUBRIBBDHJOFOA-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: 297.32

Molecular Weight (Monoisotopic): 297.1453

AlogP: 4.34

#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: 7.87

CX LogP: 4.61

CX LogD: 4.05

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -1.28

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