ID: ALA47665

Max Phase: Preclinical

Molecular Formula: C9H12O5

Molecular Weight: 200.19

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C9H12O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h4-7H,2-3H2,1H3,(H,10,11)/t4-,5+,6?,7?/m0/s1

Standard InChI Key:  RTYHOZSKZMLUKB-IBJXHFRJSA-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: 200.19

Molecular Weight (Monoisotopic): 200.0685

AlogP: 0.04

#Rotatable Bonds: 2

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: 3.93

CX Basic pKa:

CX LogP: -0.04

CX LogD: -3.24

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.64

Np Likeness Score: 0.81

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