(4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidin-1-yl)(phenyl)methanone

ID: ALA232583

Chembl Id: CHEMBL232583

PubChem CID: 9802297

Max Phase: Preclinical

Molecular Formula: C28H27N3O

Molecular Weight: 421.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C28H27N3O/c32-26(24-12-6-2-7-13-24)30-19-16-28(17-20-30,25-14-8-3-9-15-25)27-29-18-21-31(27)22-23-10-4-1-5-11-23/h1-15,18,21H,16-17,19-20,22H2

Standard InChI Key:  XHGVOFUYLQFSIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA232583

   (4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidin-1-yl)(phenyl)methanone

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: 421.54

Molecular Weight (Monoisotopic): 421.2154

AlogP: 5.15

#Rotatable Bonds: 5

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.80

CX LogP: 5.18

CX LogD: 5.17

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.76

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