ID: ALA4758746
Chembl Id: CHEMBL4758746
PubChem CID: 11589626
Max Phase: Preclinical
Molecular Formula: C24H26O6
Molecular Weight: 410.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
Standard InChI: InChI=1S/C24H26O6/c1-12(2)6-8-14-17(29-5)11-19-21(23(14)27)24(28)20-15(9-7-13(3)4)22(26)16(25)10-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
Standard InChI Key: ZKLPJPFTGPFGBI-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 410.47 | Molecular Weight (Monoisotopic): 410.1729 | AlogP: 5.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.40 | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 5.67 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: 1.85 |
| 1. Boonnak N,Chantrapromma S,Sathirakul K,Kaewpiboon C. (2020) Modified tetra-oxygenated xanthones analogues as anti-MRSA and P. aeruginosa agent and their synergism with vancomycin., 30 (20): [PMID:32795625] [10.1016/j.bmcl.2020.127494] |
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