Methyl2-(2-(4-Octylphenoxy)acetyl)thiazole-4-carboxylate

ID: ALA3329874

Chembl Id: CHEMBL3329874

PubChem CID: 118712624

Max Phase: Preclinical

Molecular Formula: C22H29NO4S

Molecular Weight: 403.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H29NO4S/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)27-15-20(24)21-23-19(16-28-21)22(25)26-4-2/h11-14,16H,3-10,15H2,1-2H3

Standard InChI Key:  WHYBXGYIFCBKRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3329874

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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: 403.54

Molecular Weight (Monoisotopic): 403.1817

AlogP: 5.48

#Rotatable Bonds: 13

Polar Surface Area: 65.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.26

CX LogD: 6.26

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.25

Np Likeness Score: -0.82

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