ID: ALA232137

Max Phase: Preclinical

Molecular Formula: C26H29N3O4

Molecular Weight: 447.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1

Standard InChI:  InChI=1S/C26H29N3O4/c1-32-19-23(30)28-15-12-26(13-16-28,22-6-4-3-5-7-22)25-27-14-17-29(25)18-20-8-10-21(11-9-20)24(31)33-2/h3-11,14,17H,12-13,15-16,18-19H2,1-2H3

Standard InChI Key:  WYYHNVBQKJKEOX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 447.54

Molecular Weight (Monoisotopic): 447.2158

AlogP: 3.27

#Rotatable Bonds: 7

Polar Surface Area: 73.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.80

CX LogP: 3.16

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.78

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