ID: ALA4757271
Chembl Id: CHEMBL4757271
PubChem CID: 162656564
Max Phase: Preclinical
Molecular Formula: C24H18O6
Molecular Weight: 402.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(C)cc2c1C(=O)C(c1c(C)cc3c(c1OC)C(=O)C=CC3=O)=CC2=O
Standard InChI: InChI=1S/C24H18O6/c1-11-7-13-18(27)10-15(23(28)22(13)19(8-11)29-3)20-12(2)9-14-16(25)5-6-17(26)21(14)24(20)30-4/h5-10H,1-4H3
Standard InChI Key: DKVRCJZTQSGKQJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 402.40 | Molecular Weight (Monoisotopic): 402.1103 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.78 | Np Likeness Score: 1.09 |
| 1. Pullella GA,Vuong D,Lacey E,Piggott MJ. (2020) Total Synthesis of the Antitumor-Antitubercular 2,6'-Bijuglone Natural Product Diospyrin and Its 3,6'-Isomer., 83 (12.0): [PMID:33314932] [10.1021/acs.jnatprod.0c00800] |
Source(1):
