ID: ALA298459

Max Phase: Preclinical

Molecular Formula: C9H12O4

Molecular Weight: 184.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1OC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1

Standard InChI:  InChI=1S/C9H12O4/c1-11-9-7-5-3-2-4(12-5)6(7)8(10)13-9/h4-7,9H,2-3H2,1H3/t4-,5+,6-,7+,9?/m1/s1

Standard InChI Key:  SGZNKYUFMDFMNL-GGXJOPMJSA-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: 184.19

Molecular Weight (Monoisotopic): 184.0736

AlogP: 0.31

#Rotatable Bonds: 1

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: 0.45

CX LogD: 0.45

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.55

Np Likeness Score: 2.10

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