ID: ALA45742

Max Phase: Preclinical

Molecular Formula: C11H16O4

Molecular Weight: 212.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOC1OC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1

Standard InChI:  InChI=1S/C11H16O4/c1-2-5-13-11-9-7-4-3-6(14-7)8(9)10(12)15-11/h6-9,11H,2-5H2,1H3/t6-,7+,8-,9+,11?/m1/s1

Standard InChI Key:  ZHJKNFHAPSVOAA-BUFOXMIFSA-N

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

Properties

Molecular Weight: 212.24

Molecular Weight (Monoisotopic): 212.1049

AlogP: 1.09

#Rotatable Bonds: 3

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.66

Np Likeness Score: 1.44

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