ID: ALA392478

Max Phase: Preclinical

Molecular Formula: C30H31N3O

Molecular Weight: 449.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)cc(C(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C30H31N3O/c1-23-19-24(2)21-26(20-23)28(34)32-16-13-30(14-17-32,27-11-7-4-8-12-27)29-31-15-18-33(29)22-25-9-5-3-6-10-25/h3-12,15,18-21H,13-14,16-17,22H2,1-2H3

Standard InChI Key:  DMVZSSRQHPZHFZ-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: 449.60

Molecular Weight (Monoisotopic): 449.2467

AlogP: 5.77

#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: 5.80

CX LogP: 6.21

CX LogD: 6.20

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.84

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