2-(2,6-Diethyl-benzyl)-1H-imidazole

ID: ALA2206397

Chembl Id: CHEMBL2206397

PubChem CID: 24781869

Max Phase: Preclinical

Molecular Formula: C14H18N2

Molecular Weight: 214.31

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ro-4992479 | CHEMBL2206397|SCHEMBL952681|NIRASHDWADNQJU-UHFFFAOYSA-N|BDBM50401200|2-(2,6-diethyl-benzyl)-1H-imidazole|Ro-4992479

Canonical SMILES:  CCc1cccc(CC)c1Cc1ncc[nH]1

Standard InChI:  InChI=1S/C14H18N2/c1-3-11-6-5-7-12(4-2)13(11)10-14-15-8-9-16-14/h5-9H,3-4,10H2,1-2H3,(H,15,16)

Standard InChI Key:  NIRASHDWADNQJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2206397

   2-(2,6-diethyl-benzyl)-1H-imidazole

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: 214.31

Molecular Weight (Monoisotopic): 214.1470

AlogP: 3.13

#Rotatable Bonds: 4

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.43

CX Basic pKa: 7.05

CX LogP: 3.73

CX LogD: 3.58

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -0.81

References

1. Galley G, Stalder H, Goergler A, Hoener MC, Norcross RD..  (2012)  Optimisation of imidazole compounds as selective TAAR1 agonists: discovery of RO5073012.,  22  (16): [PMID:22795332] [10.1016/j.bmcl.2012.06.060]

Source

Source(1):

• Scientific Literature