ID: ALA477726
Chembl Id: CHEMBL477726
PubChem CID: 44584597
Max Phase: Preclinical
Molecular Formula: C24H34O7
Molecular Weight: 434.53
Molecule Type: Small molecule
Associated Items:
Synonyms: Aplysulphurin 1 | aplysulphurin 1|CHEMBL477726
Canonical SMILES: CC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)C[C@@H](OC(C)=O)[C@@H]1[C@H]32
Standard InChI: InChI=1S/C24H34O7/c1-12-17-15(24(6)9-7-8-23(4,5)11-24)10-16(28-13(2)25)18-19(17)22(30-20(12)27)31-21(18)29-14(3)26/h12,16,18-19,21-22H,7-11H2,1-6H3/t12-,16-,18-,19+,21-,22-,24+/m1/s1
Standard InChI Key: CCZUZBDCIMVAPX-SGJMKPHJSA-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: 434.53 | Molecular Weight (Monoisotopic): 434.2305 | AlogP: 3.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: 2.58 |
| 1. Potts BC, Faulkner DJ, Jacobs RS.. (1992) Phospholipase A2 inhibitors from marine organisms., 55 (12): [PMID:1294693] [10.1021/np50090a001] |
Source(1):
