2-methoxy-1-(4-phenyl-4-(1-(1-phenylethyl)-1H-imidazol-2-yl)piperidin-1-yl)ethanone

ID: ALA428544

Chembl Id: CHEMBL428544

PubChem CID: 11373068

Max Phase: Preclinical

Molecular Formula: C25H29N3O2

Molecular Weight: 403.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC(=O)N1CCC(c2ccccc2)(c2nccn2C(C)c2ccccc2)CC1

Standard InChI:  InChI=1S/C25H29N3O2/c1-20(21-9-5-3-6-10-21)28-18-15-26-24(28)25(22-11-7-4-8-12-22)13-16-27(17-14-25)23(29)19-30-2/h3-12,15,18,20H,13-14,16-17,19H2,1-2H3

Standard InChI Key:  TXWOTCVSUZXJMH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA428544

   2-methoxy-1-(4-phenyl-4-(1-(1-phenylethyl)-1H-imidazol-2-yl)piperidin-1-yl)ethanone

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: 403.53

Molecular Weight (Monoisotopic): 403.2260

AlogP: 4.05

#Rotatable Bonds: 6

Polar Surface Area: 47.36

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.77

CX LogP: 3.57

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -0.79

References

1. Trabanco AA, Aerts N, Alvarez RM, Andrés JI, Boeckx I, Fernández J, Gómez A, Janssens FE, Leenaerts JE, De Lucas AI, Matesanz E, Steckler T, Pullan S..  (2007)  4-Phenyl-4-[1H-imidazol-2-yl]-piperidine derivatives as non-peptidic selective delta-opioid agonists with potential anxiolytic/antidepressant properties. Part 2.,  17  (14): [PMID:17512730] [10.1016/j.bmcl.2007.05.012]

Source

Source(1):

• Scientific Literature