ID: ALA515163
Chembl Id: CHEMBL515163
PubChem CID: 44584609
Max Phase: Preclinical
Molecular Formula: C20H30O4
Molecular Weight: 334.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H]3[C@H]4CC(=O)O[C@H]4O[C@H]3O)[C@H]12
Standard InChI: InChI=1S/C20H30O4/c1-11-6-5-8-19(2,3)13-7-9-20(4,15(11)13)16-12-10-14(21)23-18(12)24-17(16)22/h12-13,15-18,22H,1,5-10H2,2-4H3/t12-,13-,15-,16+,17-,18+,20-/m1/s1
Standard InChI Key: MQCRZIHSAFOQTA-XWJPXQAFSA-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: 334.46 | Molecular Weight (Monoisotopic): 334.2144 | AlogP: 3.64 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.09 | CX Basic pKa: ┄ | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: 3.17 |
| 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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