ID: ALA7348
Chembl Id: CHEMBL7348
PubChem CID: 44264432
Max Phase: Preclinical
Molecular Formula: C16H12O6
Molecular Weight: 300.27
Molecule Type: Small molecule
Associated Items:
Synonyms: Theralin | THERALIN|CHEMBL7348|SCHEMBL572231|BDBM50142191|5,7-Dihydroxy-3-(4-hydroxy-2-methoxy-phenyl)-chromen-4-one
Canonical SMILES: COc1cc(O)ccc1-c1coc2cc(O)cc(O)c2c1=O
Standard InChI: InChI=1S/C16H12O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-7,17-19H,1H3
Standard InChI Key: JNJLRXUXPJHPCK-UHFFFAOYSA-N
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| Natural Product: Yes | 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 |
| 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: 300.27 | Molecular Weight (Monoisotopic): 300.0634 | AlogP: 2.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.54 | CX Basic pKa: ┄ | CX LogP: 2.92 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: 1.48 |
| 1. Ko HH, Weng JR, Tsao LT, Yen MH, Wang JP, Lin CN.. (2004) Anti-inflammatory flavonoids and pterocarpanoid from Crotalaria pallida and C. assamica., 14 (4): [PMID:15013012] [10.1016/j.bmcl.2003.11.074] |
| 2. Umehara K, Nemoto K, Matsushita A, Terada E, Monthakantirat O, De-Eknamkul W, Miyase T, Warashina T, Degawa M, Noguchi H.. (2009) Flavonoids from the heartwood of the Thai medicinal plant Dalbergia parviflora and their effects on estrogenic-responsive human breast cancer cells., 72 (12): [PMID:19928832] [10.1021/np900676y] |
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