4-[2-(4-hydroxyphenyl)-1-[6-methyl(3-pentylsulfanylpropyl)aminohexyl]-(E)-1-butenyl]phenol

ID: ALA184285

Chembl Id: CHEMBL184285

PubChem CID: 44394174

Max Phase: Preclinical

Molecular Formula: C31H47NO2S

Molecular Weight: 497.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCSCCCN(C)CCCCCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1

Standard InChI:  InChI=1S/C31H47NO2S/c1-4-6-11-24-35-25-12-23-32(3)22-10-8-7-9-13-31(27-16-20-29(34)21-17-27)30(5-2)26-14-18-28(33)19-15-26/h14-21,33-34H,4-13,22-25H2,1-3H3/b31-30+

Standard InChI Key:  ALXFBXZUXCHLTA-NVQSTNCTSA-N

Alternative Forms

1. Parent:

   

   ALA184285

   4-[(E)-4-(4-hydroxyphenyl)-10-[methyl(3-pentylsulfanylpropyl)amino]dec-3-en-3-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: 497.79

Molecular Weight (Monoisotopic): 497.3328

AlogP: 8.61

#Rotatable Bonds: 18

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.60

CX Basic pKa: 9.96

CX LogP: 7.54

CX LogD: 6.66

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.16

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