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ID: ALA367979
Max Phase: Preclinical
Molecular Formula: C24H16O5
Molecular Weight: 384.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
Standard InChI: InChI=1S/C24H16O5/c25-19-13-18(28-23(27)12-11-16-7-3-1-4-8-16)14-22-24(19)20(26)15-21(29-22)17-9-5-2-6-10-17/h1-15,25H/b12-11+
Standard InChI Key: PWPJKKQTSJXUBC-VAWYXSNFSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
RBL-2H3 1162 Activities
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Tyrosine-protein kinase SYK 71 Activities
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1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase gamma-1 11 Activities
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1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase gamma-2 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: 384.39 | Molecular Weight (Monoisotopic): 384.0998 | AlogP: 4.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.92 | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 4.92 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: 0.77 |
References
| 1. Shin JS, Kim KS, Kim MB, Jeong JH, Kim BK.. (1999) Synthesis and hypoglycemic effect of chrysin derivatives., 9 (6): [PMID:10206552] [10.1016/s0960-894x(99)00092-x] |
| 2. Itoh T, Ninomiya M, Yasuda M, Koshikawa K, Deyashiki Y, Nozawa Y, Akao Y, Koketsu M.. (2009) Inhibitory effects of flavonoids isolated from Fragaria ananassa Duch on IgE-mediated degranulation in rat basophilic leukemia RBL-2H3., 17 (15): [PMID:19596200] [10.1016/j.bmc.2009.06.050] |
Source
Source(1):