(4-Hexadecanoyl-3-hydroxy-5-oxo-2,5-dihydro-furan-2-yl)-acetic acid 3-benzoyl-phenyl ester

ID: ALA111191

Chembl Id: CHEMBL111191

Max Phase: Preclinical

Molecular Formula: C35H44O7

Molecular Weight: 576.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)Oc2cccc(C(=O)c3ccccc3)c2)C1=O

Standard InChI:  InChI=1S/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-29(36)32-34(39)30(42-35(32)40)25-31(37)41-28-22-18-21-27(24-28)33(38)26-19-15-14-16-20-26/h14-16,18-22,24,30,40H,2-13,17,23,25H2,1H3/t30-/m1/s1

Standard InChI Key:  QWHFBKKUXPBZKM-SSEXGKCCSA-N

Alternative Forms

1. Parent:

   

   ALA111191

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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: 576.73

Molecular Weight (Monoisotopic): 576.3087

AlogP: 8.00

#Rotatable Bonds: 20

Polar Surface Area: 106.97

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.74

CX Basic pKa:

CX LogP: 9.95

CX LogD: 6.32

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.06

Np Likeness Score: 0.33

References

1. Sodeoka M, Sampe R, Kojima S, Baba Y, Usui T, Ueda K, Osada H..  (2001)  Synthesis of a tetronic acid library focused on inhibitors of tyrosine and dual-specificity protein phosphatases and its evaluation regarding VHR and cdc25B inhibition.,  44  (20): [PMID:11563920] [10.1021/jm0100741]

Source

Source(1):

• Scientific Literature