ID: ALA506392
Chembl Id: CHEMBL506392
PubChem CID: 14807156
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1C(=O)C[C@@H]2[C@@H]3CC[C@@H](C(=O)O)[C@@]12CC3(C)C
Standard InChI: InChI=1S/C15H20O3/c1-8-12(16)6-11-9-4-5-10(13(17)18)15(8,11)7-14(9,2)3/h9-11H,1,4-7H2,2-3H3,(H,17,18)/t9-,10-,11+,15+/m0/s1
Standard InChI Key: SMAWCSOVJJHIOI-KIGUWFBYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
|---|
| Molecular Weight: 248.32 | Molecular Weight (Monoisotopic): 248.1412 | AlogP: 2.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.54 | CX Basic pKa: ┄ | CX LogP: 2.43 | CX LogD: -0.35 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: 2.75 |
| 1. Almassi F, Ghisalberti EL, Skelton BW, White AH.. (1996) Molecular structure of terrecyclodiol: a derivative of the antifungal metabolite terrecyclic acid A from Aspergillus terreus., 59 (1): [PMID:8984154] [10.1021/np960008f] |
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