Methanesulfonic acid 4-hexadecanoyl-3-hydroxy-5-oxo-2,5-dihydro-furan-2-ylmethyl ester

ID: ALA109357

Chembl Id: CHEMBL109357

Max Phase: Preclinical

Molecular Formula: C22H38O7S

Molecular Weight: 446.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](COS(C)(=O)=O)C1=O

Standard InChI:  InChI=1S/C22H38O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20-21(24)19(29-22(20)25)17-28-30(2,26)27/h19,25H,3-17H2,1-2H3/t19-/m1/s1

Standard InChI Key:  JQPSNBPGZFOHIV-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA109357

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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: 446.61

Molecular Weight (Monoisotopic): 446.2338

AlogP: 4.75

#Rotatable Bonds: 18

Polar Surface Area: 106.97

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.71

CX Basic pKa:

CX LogP: 6.22

CX LogD: 2.63

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.18

Np Likeness Score: 0.65

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