ID: ALA455287
Chembl Id: CHEMBL455287
PubChem CID: 23631883
Max Phase: Preclinical
Molecular Formula: C10H14O4
Molecular Weight: 198.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/C=C\C(=O)O1
Standard InChI: InChI=1S/C10H14O4/c1-7-6-9(12)8(11)4-2-3-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b4-2+,5-3-/t7-,8+,9-/m1/s1
Standard InChI Key: SAZJFRBQDIBJEF-RENNVBTOSA-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: 198.22 | Molecular Weight (Monoisotopic): 198.0892 | AlogP: 0.16 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.63 | CX Basic pKa: ┄ | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.54 | Np Likeness Score: 3.08 |
| 1. Wu SH, Chen YW, Shao SC, Wang LD, Li ZY, Yang LY, Li SL, Huang R.. (2008) Ten-membered lactones from Phomopsis sp., an endophytic fungus of Azadirachta indica., 71 (4): [PMID:18336005] [10.1021/np070624j] |
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