2-[2-(4,4-Diphenyl-butyl)-1H-imidazol-4-yl]-ethylamine

ID: ALA274768

Chembl Id: CHEMBL274768

PubChem CID: 10471211

Max Phase: Preclinical

Molecular Formula: C21H25N3

Molecular Weight: 319.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCc1c[nH]c(CCCC(c2ccccc2)c2ccccc2)n1

Standard InChI:  InChI=1S/C21H25N3/c22-15-14-19-16-23-21(24-19)13-7-12-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,16,20H,7,12-15,22H2,(H,23,24)

Standard InChI Key:  WPUIFWUHNWGBNW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA274768

   2-[2-(4,4-diphenylbutyl)-1H-imidazol-5-yl]ethanamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 319.45

Molecular Weight (Monoisotopic): 319.2048

AlogP: 4.07

#Rotatable Bonds: 8

Polar Surface Area: 54.70

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.59

CX LogP: 4.01

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.33

References

1. Elz S, Kramer K, Pertz HH, Detert H, ter Laak AM, Kühne R, Schunack W..  (2000)  Histaprodifens: synthesis, pharmacological in vitro evaluation, and molecular modeling of a new class of highly active and selective histamine H(1)-receptor agonists.,  43  (6): [PMID:10737740] [10.1021/jm991056a]

2. Govoni M, Bakker RA, van de Wetering I, Smit MJ, Menge WM, Timmerman H, Elz S, Schunack W, Leurs R..  (2003)  Synthesis and pharmacological identification of neutral histamine H1-receptor antagonists.,  46  (26): [PMID:14667234] [10.1021/jm030936t]

Source

Source(1):

• Scientific Literature