ID: ALA515640
Chembl Id: CHEMBL515640
PubChem CID: 44584598
Max Phase: Preclinical
Molecular Formula: C24H36O7
Molecular Weight: 436.55
Molecule Type: Small molecule
Associated Items:
Synonyms: Aplyroseol 5 | aplyroseol 5|CHEMBL515640
Canonical SMILES: CCCC(=O)O[C@H]1[C@@H](O)[C@@]23C(CC[C@H]4C(=O)O[C@@H](O[C@H]2O)[C@H]43)[C@@]2(C)CCCC(C)(C)[C@@H]12
Standard InChI: InChI=1S/C24H36O7/c1-5-7-14(25)29-16-17-22(2,3)10-6-11-23(17,4)13-9-8-12-15-20(30-19(12)27)31-21(28)24(13,15)18(16)26/h12-13,15-18,20-21,26,28H,5-11H2,1-4H3/t12-,13?,15+,16-,17-,18-,20+,21-,23-,24+/m1/s1
Standard InChI Key: AGZDIYGEWDGBQP-NJELOFQUSA-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: 436.55 | Molecular Weight (Monoisotopic): 436.2461 | AlogP: 2.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.78 | CX Basic pKa: ┄ | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.66 | Np Likeness Score: 3.06 |
| 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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