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

ID: ALA3290288

Chembl Id: CHEMBL3290288

PubChem CID: 21868918

Max Phase: Preclinical

Molecular Formula: C26H27NO2

Molecular Weight: 385.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCCOc1ccc(C2=C(c3ccccc3)CCCc3cc(O)ccc32)cc1

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

Standard InChI Key:  IMOBZLOHQXJCDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3290288

   5-[4-[2-(methylamino)ethoxy]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol

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: 9.17

CX Basic pKa: 9.78

CX LogP: 4.99

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

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