4-(3-methoxy-8-phenyl-6,7-dihydro-5H-benzo[7]annulen-9-yl)phenol

ID: ALA3290286

Chembl Id: CHEMBL3290286

PubChem CID: 13720325

Max Phase: Preclinical

Molecular Formula: C24H22O2

Molecular Weight: 342.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1

Standard InChI:  InChI=1S/C24H22O2/c1-26-21-14-15-23-19(16-21)8-5-9-22(17-6-3-2-4-7-17)24(23)18-10-12-20(25)13-11-18/h2-4,6-7,10-16,25H,5,8-9H2,1H3

Standard InChI Key:  RLVFEZBYEVHNMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3290286

   4-(2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol

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: 342.44

Molecular Weight (Monoisotopic): 342.1620

AlogP: 5.70

#Rotatable Bonds: 3

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.35

CX Basic pKa: ┄

CX LogP: 6.08

CX LogD: 6.07

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: 0.33

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