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ID: ALA5220357
Max Phase: Preclinical
Molecular Formula: C24H20O7
Molecular Weight: 420.42
Associated Items:
Representations
Canonical SMILES: CCCCOC1OC(=O)c2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c21)OCO4
Standard InChI: InChI=1S/C24H20O7/c1-2-3-8-26-24-21-15(23(25)31-24)9-13-5-7-17-22(30-12-28-17)20(13)19(21)14-4-6-16-18(10-14)29-11-27-16/h4-7,9-10,24H,2-3,8,11-12H2,1H3
Standard InChI Key: WIITZXHOXWCEBG-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella typhi 4293 Activities
Staphylococcus aureus 210822 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 420.42 | Molecular Weight (Monoisotopic): 420.1209 | AlogP: 4.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: 0.98 |
References
| 1. Tchegnitegni Toussie B, Nguengang RT, Mawabo IK, Teponno RB, Kezetas Bankeu JJ, Chouna JR, Nkenfou CN, Tapondjou LA, Sewald N, Lenta BN.. (2022) Bioactive Arylnaphthalide Lignans from Justicia depauperata., 85 (12.0): [PMID:36469853] [10.1021/acs.jnatprod.2c00624] |
Source
Source(1):