2-(4-(3-ethoxy-8-phenyl-6,7-dihydro-5H-benzo[7]annulen-9-yl)phenoxy)-N,N-dimethylethanamine

ID: ALA3290287

Chembl Id: CHEMBL3290287

PubChem CID: 90644082

Max Phase: Preclinical

Molecular Formula: C29H33NO2

Molecular Weight: 427.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(OCCN(C)C)cc1

Standard InChI:  InChI=1S/C29H33NO2/c1-4-31-26-17-18-28-24(21-26)11-8-12-27(22-9-6-5-7-10-22)29(28)23-13-15-25(16-14-23)32-20-19-30(2)3/h5-7,9-10,13-18,21H,4,8,11-12,19-20H2,1-3H3

Standard InChI Key:  JWCHTSQNORXYQJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3290287

   2-[4-(2-ethoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-N,N-dimethylethanamine

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: 427.59

Molecular Weight (Monoisotopic): 427.2511

AlogP: 6.32

#Rotatable Bonds: 8

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: 8.76

CX LogP: 6.60

CX LogD: 5.22

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.36

References

1. Maximov PY, Fernandes DJ, McDaniel RE, Myers CB, Curpan RF, Jordan VC..  (2014)  Influence of the length and positioning of the antiestrogenic side chain of endoxifen and 4-hydroxytamoxifen on gene activation and growth of estrogen receptor positive cancer cells.,  57  (11): [PMID:24805199] [10.1021/jm500569h]

Source

Source(1):

• Scientific Literature