[2,3-Dichloro-4-(2-methylene-butyryl)-phenoxy]-acetic acid 8-(adamantan-1-yloxy)-octyl ester

ID: ALA4763351

PubChem CID: 162659925

Max Phase: Preclinical

Molecular Formula: C31H42Cl2O8

Molecular Weight: 613.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(CC)C(=O)c1ccc(OCC(=O)OCCOCCOCCOCCOC23CC4CC(CC(C4)C2)C3)c(Cl)c1Cl

Standard InChI:  InChI=1S/C31H42Cl2O8/c1-3-21(2)30(35)25-4-5-26(29(33)28(25)32)40-20-27(34)39-12-10-37-8-6-36-7-9-38-11-13-41-31-17-22-14-23(18-31)16-24(15-22)19-31/h4-5,22-24H,2-3,6-20H2,1H3

Standard InChI Key:  UXXJJDWXABYTOH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4763351

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 613.58

Molecular Weight (Monoisotopic): 612.2257

AlogP: 6.10

#Rotatable Bonds: 19

Polar Surface Area: 89.52

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.08

Np Likeness Score: -0.10

References

1. Li X,Lü Z,Wang C,Li K,Xu F,Xu P,Niu Y.  (2021)  Induction of Apoptosis in Cancer Cells by Glutathione Transferase Inhibitor Mediated Hydrophobic Tagging Molecules.,  12  (5.0): [PMID:34055217] [10.1021/acsmedchemlett.0c00627]

2. Yang, Xinmei X and 10 more authors.  2010-02-11  Novel oxadiazole analogues derived from ethacrynic acid: design, synthesis, and structure-activity relationships in inhibiting the activity of glutathione S-transferase P1-1 and cancer cell proliferation.  [PMID:20055416]

Source

Source(1):

• Scientific Literature