Ethyl2-(2-(2-(4-Octylphenoxy)acetyl)thiazol-4-yl)acetate

ID: ALA3329871

Chembl Id: CHEMBL3329871

PubChem CID: 118599472

Max Phase: Preclinical

Molecular Formula: C23H31NO4S

Molecular Weight: 417.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCc1ccc(OCC(=O)c2nc(CC(=O)OCC)cs2)cc1

Standard InChI:  InChI=1S/C23H31NO4S/c1-3-5-6-7-8-9-10-18-11-13-20(14-12-18)28-16-21(25)23-24-19(17-29-23)15-22(26)27-4-2/h11-14,17H,3-10,15-16H2,1-2H3

Standard InChI Key:  UYNBUEWILWDKCF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3329871

   Ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate

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: 417.57

Molecular Weight (Monoisotopic): 417.1974

AlogP: 5.41

#Rotatable Bonds: 14

Polar Surface Area: 65.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.23

Np Likeness Score: -0.93

References

1. Kokotos G, Feuerherm AJ, Barbayianni E, Shah I, Sæther M, Magrioti V, Nguyen T, Constantinou-Kokotou V, Dennis EA, Johansen B..  (2014)  Inhibition of group IVA cytosolic phospholipase A2 by thiazolyl ketones in vitro, ex vivo, and in vivo.,  57  (18): [PMID:25152071] [10.1021/jm500192s]

Source

Source(1):

• Scientific Literature