1-(4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidin-1-yl)-2-methylpropan-1-one

ID: ALA392476

Chembl Id: CHEMBL392476

PubChem CID: 44432562

Max Phase: Preclinical

Molecular Formula: C25H29N3O

Molecular Weight: 387.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C25H29N3O/c1-20(2)23(29)27-16-13-25(14-17-27,22-11-7-4-8-12-22)24-26-15-18-28(24)19-21-9-5-3-6-10-21/h3-12,15,18,20H,13-14,16-17,19H2,1-2H3

Standard InChI Key:  CNMHUHSHOVUXGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA392476

   1-(4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidin-1-yl)-2-methylpropan-1-one

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: 387.53

Molecular Weight (Monoisotopic): 387.2311

AlogP: 4.50

#Rotatable Bonds: 5

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.80

CX LogP: 4.57

CX LogD: 4.56

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -0.77

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