ID: ALA478782
Chembl Id: CHEMBL478782
Cas Number: 70546-62-2
PubChem CID: 155516
Max Phase: Preclinical
Molecular Formula: C15H20O
Molecular Weight: 216.32
Molecule Type: Small molecule
Associated Items:
Synonyms: Furodysin | 70546-62-2|Naphtho(2,3-b)furan, 4,4a,7,8,8a,9-hexahydro-6,9,9-trimethyl-, (4aR,8aS)-|CHEMBL478782|DTXSID40220826
Canonical SMILES: CC1=C[C@H]2Cc3ccoc3C(C)(C)[C@H]2CC1
Standard InChI: InChI=1S/C15H20O/c1-10-4-5-13-12(8-10)9-11-6-7-16-14(11)15(13,2)3/h6-8,12-13H,4-5,9H2,1-3H3/t12-,13-/m0/s1
Standard InChI Key: DIPYJSWOBDKTRL-STQMWFEESA-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: 216.32 | Molecular Weight (Monoisotopic): 216.1514 | AlogP: 4.09 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 13.14 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.60 | Np Likeness Score: 2.96 |
| 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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