5-Ethoxy-4,10-dioxa-tricyclo[5.2.1.0*2,6*]decan-3-one

ID: ALA47461

Chembl Id: CHEMBL47461

PubChem CID: 24204612

Max Phase: Preclinical

Molecular Formula: C10H14O4

Molecular Weight: 198.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC1OC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1

Standard InChI:  InChI=1S/C10H14O4/c1-2-12-10-8-6-4-3-5(13-6)7(8)9(11)14-10/h5-8,10H,2-4H2,1H3/t5-,6+,7-,8+,10?/m1/s1

Standard InChI Key:  PWPOIJNVVZDGIH-VITGYUQNSA-N

Alternative Forms

1. Parent:

   

   ALA47461

   (1R,2S,6R,7S)-5-ethoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

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: 198.22

Molecular Weight (Monoisotopic): 198.0892

AlogP: 0.70

#Rotatable Bonds: 2

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.81

CX LogD: 0.81

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.61

Np Likeness Score: 1.64

References

1. McCluskey A, Sim AT, Sakoff JA..  (2002)  Serine-threonine protein phosphatase inhibitors: development of potential therapeutic strategies.,  45  (6): [PMID:11881984] [10.1021/jm010066k]

2. McCluskey A, Bowyer MC, Collins E, Sim ATR, Sakoff JA, Baldwin ML..  (2000)  Anhydride modified cantharidin analogues: synthesis, inhibition of protein phosphatases 1 and 2A and anticancer activity.,  10  (15): [PMID:10937725] [10.1016/s0960-894x(00)00323-1]

Source

Source(1):

• Scientific Literature