ID: ALA459574
Chembl Id: CHEMBL459574
PubChem CID: 11220690
Max Phase: Preclinical
Molecular Formula: C21H28O2
Molecular Weight: 312.45
Molecule Type: Small molecule
Associated Items:
Synonyms: (+)-Isozonarone | (+)-isozonarone|CHEMBL459574
Canonical SMILES: CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(=O)C=CC1=O
Standard InChI: InChI=1S/C21H28O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h6-8,12,17,19H,5,9-11,13H2,1-4H3/t17-,19-,21+/m1/s1
Standard InChI Key: YXWACNOEJIDFIN-QFUCXCTJSA-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: 312.45 | Molecular Weight (Monoisotopic): 312.2089 | AlogP: 4.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: 2.90 |
| 1. Laube T, Bernet A, Dahse HM, Jacobsen ID, Seifert K.. (2009) Synthesis and pharmacological activities of some sesquiterpene quinones and hydroquinones., 17 (4): [PMID:19188072] [10.1016/j.bmc.2009.01.028] |
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