4-[2-(4-hydroxyphenyl)-1-{6-methyl[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]aminohexyl}-(E)-1-butenyl]phenol

ID: ALA185209

Chembl Id: CHEMBL185209

PubChem CID: 10008535

Max Phase: Preclinical

Molecular Formula: C31H42F5NO2S

Molecular Weight: 587.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC/C(=C(/CCCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)c1ccc(O)cc1)c1ccc(O)cc1

Standard InChI:  InChI=1S/C31H42F5NO2S/c1-3-28(24-11-15-26(38)16-12-24)29(25-13-17-27(39)18-14-25)10-6-4-5-7-20-37(2)21-9-23-40-22-8-19-30(32,33)31(34,35)36/h11-18,38-39H,3-10,19-23H2,1-2H3/b29-28+

Standard InChI Key:  JBFBGJWUIICAFO-ZQHSETAFSA-N

Alternative Forms

1. Parent:

   

   ALA185209

   CID 10008535

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: 587.74

Molecular Weight (Monoisotopic): 587.2856

AlogP: 9.40

#Rotatable Bonds: 18

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.60

CX Basic pKa: 9.96

CX LogP: 7.77

CX LogD: 6.90

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: -0.13

References

1. Walter G, Liebl R, von Angerer E..  (2004)  Synthesis and biological evaluation of stilbene-based pure estrogen antagonists.,  14  (18): [PMID:15324884] [10.1016/j.bmcl.2004.06.098]

Source

Source(1):

• Scientific Literature