2,6-Dimethyl-4,10-dioxa-tricyclo[5.2.1.0*2,6*]decane-3,5-dione

ID: ALA8066

Chembl Id: CHEMBL8066

Cas Number: 10385-74-7

PubChem CID: 2545

Max Phase: Preclinical

Molecular Formula: C10H12O4

Molecular Weight: 196.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC12C(=O)OC(=O)C1(C)C1CCC2O1

Standard InChI:  InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3

Standard InChI Key:  DHZBEENLJMYSHQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA8066

   4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-

Molecule Features

Natural Product: Yes

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: 196.20

Molecular Weight (Monoisotopic): 196.0736

AlogP: 0.64

#Rotatable Bonds: ┄

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.06

CX LogD: 1.06

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.42

Np Likeness Score: 1.88

References

1. McCluskey A, Taylor C, Quinn RJ, Suganuma M, Fujiki H.  (1996)  Inhibition of protein phosphatase 2A by cantharidin analogues,  6  (9): [10.1016/0960-894X(96)00166-7]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

6. PubChem BioAssay data set, 

7. PubChem BioAssay data set, 

8. PubChem BioAssay data set, 

9. PubChem BioAssay data set, 

10. PubChem BioAssay data set, 

11. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays