ID: ALA232548

Max Phase: Preclinical

Molecular Formula: C30H29N3O3

Molecular Weight: 479.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C30H29N3O3/c1-36-28(35)25-14-12-23(13-15-25)22-33-21-18-31-29(33)30(26-10-6-3-7-11-26)16-19-32(20-17-30)27(34)24-8-4-2-5-9-24/h2-15,18,21H,16-17,19-20,22H2,1H3

Standard InChI Key:  QNBATKVAWDUJBE-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: 479.58

Molecular Weight (Monoisotopic): 479.2209

AlogP: 4.94

#Rotatable Bonds: 6

Polar Surface Area: 64.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.80

CX LogP: 5.19

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.71

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