4-Hydroxy-5-hydroxymethyl-2-oxo-2,5-dihydro-furan-3-carbothioic acid S-tetradecyl ester

ID: ALA111180

Chembl Id: CHEMBL111180

Max Phase: Preclinical

Molecular Formula: C20H34O5S

Molecular Weight: 386.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCSC(=O)C1=C(O)O[C@H](CO)C1=O

Standard InChI:  InChI=1S/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20(24)17-18(22)16(15-21)25-19(17)23/h16,21,23H,2-15H2,1H3/t16-/m1/s1

Standard InChI Key:  HBMZWGVBBODAKO-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA111180

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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: 386.55

Molecular Weight (Monoisotopic): 386.2127

AlogP: 4.68

#Rotatable Bonds: 15

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.70

CX Basic pKa:

CX LogP: 6.27

CX LogD: 2.72

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.31

Np Likeness Score: 0.73

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