(E)-7,8-Bis-(4-hydroxy-phenyl)-dec-7-enoic acid methyl-[3-(4,4,5,5,5-pentafluoro-pentylsulfanyl)-propyl]-amide

ID: ALA181484

Chembl Id: CHEMBL181484

PubChem CID: 44394127

Max Phase: Preclinical

Molecular Formula: C31H40F5NO3S

Molecular Weight: 601.72

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H40F5NO3S/c1-3-27(23-11-15-25(38)16-12-23)28(24-13-17-26(39)18-14-24)9-5-4-6-10-29(40)37(2)20-8-22-41-21-7-19-30(32,33)31(34,35)36/h11-18,38-39H,3-10,19-22H2,1-2H3/b28-27+

Standard InChI Key:  DCALXNYNUMWTFT-BYYHNAKLSA-N

Alternative Forms

1. Parent:

   

   ALA181484

   (E)-7,8-bis(4-hydroxyphenyl)-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]dec-7-enamide

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: 601.72

Molecular Weight (Monoisotopic): 601.2649

AlogP: 8.93

#Rotatable Bonds: 17

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.63

CX Basic pKa: ┄

CX LogP: 8.20

CX LogD: 8.18

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: -0.27

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