3-[1-ethyl-2-(4-hydroxyphenyl)-12-pentylsulfonyl-(E)-1-dodecenyl]phenol

ID: ALA365089

Chembl Id: CHEMBL365089

PubChem CID: 11409708

Max Phase: Preclinical

Molecular Formula: C31H46O4S

Molecular Weight: 514.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCS(=O)(=O)CCCCCCCCCC/C(=C(/CC)c1cccc(O)c1)c1ccc(O)cc1

Standard InChI:  InChI=1S/C31H46O4S/c1-3-5-13-23-36(34,35)24-14-11-9-7-6-8-10-12-18-31(26-19-21-28(32)22-20-26)30(4-2)27-16-15-17-29(33)25-27/h15-17,19-22,25,32-33H,3-14,18,23-24H2,1-2H3/b31-30+

Standard InChI Key:  LZSCCTRKINGQLX-NVQSTNCTSA-N

Alternative Forms

1. Parent:

   

   ALA365089

   3-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-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: 514.77

Molecular Weight (Monoisotopic): 514.3117

AlogP: 8.53

#Rotatable Bonds: 18

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.60

CX Basic pKa: ┄

CX LogP: 8.60

CX LogD: 8.58

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: 0.09

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