ID: ALA507133
Chembl Id: CHEMBL507133
PubChem CID: 44584709
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CC2C[C@]34OC(=O)C[C@]3(O4)C(C)(C)C2CC1
Standard InChI: InChI=1S/C15H20O3/c1-9-4-5-11-10(6-9)7-15-14(18-15,13(11,2)3)8-12(16)17-15/h6,10-11H,4-5,7-8H2,1-3H3/t10?,11?,14-,15+/m0/s1
Standard InChI Key: CGBNIHVFQQVBKM-RLNQVHQUSA-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: 2.80 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 38.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.38 | Np Likeness Score: 3.22 |
| 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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