ID: ALA437397

Max Phase: Preclinical

Molecular Formula: C29H29N3O

Molecular Weight: 435.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(c1ccccc1)n1ccnc1C1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C29H29N3O/c1-23(24-11-5-2-6-12-24)32-22-19-30-28(32)29(26-15-9-4-10-16-26)17-20-31(21-18-29)27(33)25-13-7-3-8-14-25/h2-16,19,22-23H,17-18,20-21H2,1H3

Standard InChI Key:  JXUWRZZEVUREMV-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: 435.57

Molecular Weight (Monoisotopic): 435.2311

AlogP: 5.71

#Rotatable Bonds: 5

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.77

CX LogP: 5.60

CX LogD: 5.59

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -0.73

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