ID: ALA506361
Chembl Id: CHEMBL506361
PubChem CID: 23247966
Max Phase: Preclinical
Molecular Formula: C9H14O3
Molecular Weight: 170.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C[C@@H]2CCCC[C@H](O)[C@@H]2O1
Standard InChI: InChI=1S/C9H14O3/c10-7-4-2-1-3-6-5-8(11)12-9(6)7/h6-7,9-10H,1-5H2/t6-,7-,9+/m0/s1
Standard InChI Key: AKMITMJBGSYBOR-ACLDMZEESA-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: 170.21 | Molecular Weight (Monoisotopic): 170.0943 | AlogP: 0.85 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.80 | CX LogD: 0.80 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.55 | Np Likeness Score: 2.34 |
| 1. Higuchi Y, Shimoma F, Ando M.. (2003) Synthetic method and biological activities of cis-fused alpha-methylene gamma-lactones., 66 (6): [PMID:12828467] [10.1021/np020586y] |
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