4-(3-(2-(Methylamino)ethoxy)-8-phenyl-6,7-dihydro-5H-benzocyclohepten-9-yl)phenol

ID: ALA3290283

Chembl Id: CHEMBL3290283

PubChem CID: 90644081

Max Phase: Preclinical

Molecular Formula: C26H27NO2

Molecular Weight: 385.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1

Standard InChI:  InChI=1S/C26H27NO2/c1-27-16-17-29-23-14-15-25-21(18-23)8-5-9-24(19-6-3-2-4-7-19)26(25)20-10-12-22(28)13-11-20/h2-4,6-7,10-15,18,27-28H,5,8-9,16-17H2,1H3

Standard InChI Key:  KMEODEUIEXFXBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3290283

   4-[2-[2-(methylamino)ethoxy]-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: 385.51

Molecular Weight (Monoisotopic): 385.2042

AlogP: 5.29

#Rotatable Bonds: 6

Polar Surface Area: 41.49

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.12

CX Basic pKa: 9.74

CX LogP: 4.97

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: 0.30

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