ID: ALA298459
Chembl Id: CHEMBL298459
PubChem CID: 44292121
Max Phase: Preclinical
Molecular Formula: C9H12O4
Molecular Weight: 184.19
Molecule Type: Small molecule
Associated Items:
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
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.55 | Np Likeness Score: 2.10 |
| 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] |
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