ID: ALA477930
Chembl Id: CHEMBL477930
PubChem CID: 44584719
Max Phase: Preclinical
Molecular Formula: C15H22O3
Molecular Weight: 250.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CC(CC2=CC(=O)OC2O)C(C(C)C)CC1
Standard InChI: InChI=1S/C15H22O3/c1-9(2)13-5-4-10(3)6-11(13)7-12-8-14(16)18-15(12)17/h6,8-9,11,13,15,17H,4-5,7H2,1-3H3
Standard InChI Key: XSUQCIIWOCZPHC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 250.34 | Molecular Weight (Monoisotopic): 250.1569 | AlogP: 2.81 | #Rotatable Bonds: 3 |
| 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: 7.20 | CX Basic pKa: ┄ | CX LogP: 3.36 | CX LogD: 2.95 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.62 | Np Likeness Score: 3.13 |
| 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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