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ID: ALA2228343
Max Phase: Preclinical
Molecular Formula: C8H10O2
Molecular Weight: 138.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC[C@H]2CC=CC[C@@H]12
Standard InChI: InChI=1S/C8H10O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-2,6-7H,3-5H2/t6-,7-/m1/s1
Standard InChI Key: AOPUFOXDCYPIBN-RNFRBKRXSA-N
Associated Targets(non-human)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 138.17 | Molecular Weight (Monoisotopic): 138.0681 | AlogP: 1.13 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.12 | CX LogD: 1.12 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.37 | Np Likeness Score: 1.63 |
References
| 1. Olejniczak T, Boratyński F, Białońska A.. (2011) Fungistatic activity of bicyclo[4.3.0]-γ-lactones., 59 (11): [PMID:21520970] [10.1021/jf105019u] |
| 2. Smissman EE, Murray RJ, McChesney JD, Houston LL, Pazdernik TL.. (1976) Podophyllotoxin analogs. 1. Synthesis and biological evaluation of certain trans-2-aryl-trans-6-hydroxymethyl-3-cyclohexenecarboxylic acid gamma-lactones as antimitotic agents., 19 (1): [PMID:812990] [10.1021/jm00223a025] |
