1-(2-{4-[4-(4-Methylbenzyl)-2,3-dihydro-benzo[b]oxepin-5-yl]-phenoxy}-ethyl)-piperidine

ID: ALA469316

Chembl Id: CHEMBL469316

PubChem CID: 44590139

Max Phase: Preclinical

Molecular Formula: C30H33NO2

Molecular Weight: 439.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CC2=C(c3ccc(OCCN4CCCC4)cc3)c3ccccc3OCC2)cc1

Standard InChI:  InChI=1S/C30H33NO2/c1-23-8-10-24(11-9-23)22-26-16-20-33-29-7-3-2-6-28(29)30(26)25-12-14-27(15-13-25)32-21-19-31-17-4-5-18-31/h2-3,6-15H,4-5,16-22H2,1H3

Standard InChI Key:  VNXCCXOYYYSQGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA469316

   1-(2-{4-[4-(4-Methylbenzyl)-2,3-dihydro-benzo[b]oxepin-5-yl]-phenoxy}-ethyl)-piperidine

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: 439.60

Molecular Weight (Monoisotopic): 439.2511

AlogP: 6.30

#Rotatable Bonds: 7

Polar Surface Area: 21.70

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.95

CX LogP: 6.50

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.55

References

1. Barrett I, Meegan MJ, Hughes RB, Carr M, Knox AJ, Artemenko N, Golfis G, Zisterer DM, Lloyd DG..  (2008)  Synthesis, biological evaluation, structural-activity relationship, and docking study for a series of benzoxepin-derived estrogen receptor modulators.,  16  (21): [PMID:18835176] [10.1016/j.bmc.2008.09.035]

Source

Source(1):

• Scientific Literature