ID: ALA4748800
Chembl Id: CHEMBL4748800
PubChem CID: 15559060
Max Phase: Preclinical
Molecular Formula: C22H14O6
Molecular Weight: 374.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)C=C(c1c(C)cc3c(c1O)C(=O)C=CC3=O)C2=O
Standard InChI: InChI=1S/C22H14O6/c1-9-5-11-16(25)8-13(21(27)20(11)17(26)6-9)18-10(2)7-12-14(23)3-4-15(24)19(12)22(18)28/h3-8,26,28H,1-2H3
Standard InChI Key: DDCXOXHWSFIOKC-UHFFFAOYSA-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: 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: 374.35 | Molecular Weight (Monoisotopic): 374.0790 | AlogP: 3.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 108.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.21 | CX Basic pKa: ┄ | CX LogP: 4.40 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: 1.52 |
| 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] |
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