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ID: ALA1082538
Max Phase: Preclinical
Molecular Formula: C15H12O5
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc(O)c1)c1ccc(O)c(O)c1O
Standard InChI: InChI=1S/C15H12O5/c16-10-3-1-2-9(8-10)4-6-12(17)11-5-7-13(18)15(20)14(11)19/h1-8,16,18-20H/b6-4+
Standard InChI Key: GADGMUTUOCVUJQ-GQCTYLIASA-N
Associated Targets(Human)
U-937 7138 Activities
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Glutathione reductase homolog 5 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 272.26 | Molecular Weight (Monoisotopic): 272.0685 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.35 | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.39 | Np Likeness Score: 0.88 |
References
| 1. Mativandlela SP, Muthivhi T, Kikuchi H, Oshima Y, Hamilton C, Hussein AA, van der Walt ML, Houghton PJ, Lall N.. (2009) Antimycobacterial flavonoids from the leaf extract of Galenia africana., 72 (12): [PMID:20035557] [10.1021/np800778b] |
Source
Source(1):