ID: ALA4764989
Chembl Id: CHEMBL4764989
PubChem CID: 71598510
Max Phase: Preclinical
Molecular Formula: C25H32O6
Molecular Weight: 428.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc2oc3cc(O)c(OC)c(CCC(C)C)c3c(=O)c2c(O)c1CCC(C)C
Standard InChI: InChI=1S/C25H32O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h11-14,26-27H,7-10H2,1-6H3
Standard InChI Key: VZBROPRPJWQKBL-UHFFFAOYSA-N
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| 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 |
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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: 428.53 | Molecular Weight (Monoisotopic): 428.2199 | AlogP: 5.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.93 | CX Basic pKa: | CX LogP: 6.96 | CX LogD: 6.84 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: 1.40 |
| 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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