ID: ALA478094
Chembl Id: CHEMBL478094
PubChem CID: 44584720
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CC2C[C@]3(O)OC(=O)C=C3C(C)(C)C2CC1
Standard InChI: InChI=1S/C15H20O3/c1-9-4-5-11-10(6-9)8-15(17)12(14(11,2)3)7-13(16)18-15/h6-7,10-11,17H,4-5,8H2,1-3H3/t10?,11?,15-/m0/s1
Standard InChI Key: FGUPQPDMAULLNU-NWHVRFAMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| 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: 2.56 | #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: 11.24 | CX Basic pKa: ┄ | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.53 | Np Likeness Score: 3.35 |
| 1. Potts BC, Faulkner DJ, Jacobs RS.. (1992) Phospholipase A2 inhibitors from marine organisms., 55 (12): [PMID:1294693] [10.1021/np50090a001] |
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