ID: ALA48010

Max Phase: Preclinical

Molecular Formula: C11H16O5

Molecular Weight: 228.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2

Standard InChI:  InChI=1S/C11H16O5/c1-2-5-15-11(14)9-7-4-3-6(16-7)8(9)10(12)13/h6-9H,2-5H2,1H3,(H,12,13)/t6-,7+,8?,9?/m0/s1

Standard InChI Key:  NTZUGGMOGMTBFK-MZUZGICHSA-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: 228.24

Molecular Weight (Monoisotopic): 228.0998

AlogP: 0.82

#Rotatable Bonds: 4

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.12

CX Basic pKa:

CX LogP: 0.84

CX LogD: -2.25

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.72

Np Likeness Score: 0.34

References

1. 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]

2. McCluskey A, Walkom C, Bowyer MC, Ackland SP, Gardiner E, Sakoff JA..  (2001)  Cantharimides: a new class of modified cantharidin analogues inhibiting protein phosphatases 1 and 2A.,  11  (22): [PMID:11677131] [10.1016/s0960-894x(01)00594-7]

Source

Source(1):

• Scientific Literature