1-(4-(benzyloxy)phenethyl)-1H-imidazole

ID: ALA4541767

Chembl Id: CHEMBL4541767

Cas Number: 80199-93-5

PubChem CID: 71421283

Max Phase: Preclinical

Molecular Formula: C18H18N2O

Molecular Weight: 278.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(COc2ccc(CCn3ccnc3)cc2)cc1

Standard InChI:  InChI=1S/C18H18N2O/c1-2-4-17(5-3-1)14-21-18-8-6-16(7-9-18)10-12-20-13-11-19-15-20/h1-9,11,13,15H,10,12,14H2

Standard InChI Key:  ZGPCRMIIWBZNGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4541767

   1-{2-[4-(Benzyloxy)phenyl]ethyl}-1H-imidazole

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: 278.36

Molecular Weight (Monoisotopic): 278.1419

AlogP: 3.70

#Rotatable Bonds: 6

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.53

CX LogP: 3.66

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -1.12

References

1. Salerno L, Floresta G, Ciaffaglione V, Gentile D, Margani F, Turnaturi R, Rescifina A, Pittalà V..  (2019)  Progress in the development of selective heme oxygenase-1 inhibitors and their potential therapeutic application.,  167  [PMID:30784878] [10.1016/j.ejmech.2019.02.027]

Source

Source(1):

• Scientific Literature