ID: ALA452764
Chembl Id: CHEMBL452764
PubChem CID: 10423558
Max Phase: Preclinical
Molecular Formula: C14H12O6
Molecular Weight: 276.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(O)cc(O)c1C(=O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C14H12O6/c1-20-12-6-8(15)5-11(18)13(12)14(19)7-2-3-9(16)10(17)4-7/h2-6,15-18H,1H3
Standard InChI Key: MLVVZWQVFLLMQZ-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: 276.24 | Molecular Weight (Monoisotopic): 276.0634 | AlogP: 1.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.09 | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 1.11 |
| 1. Chiang YM, Kuo YH, Oota S, Fukuyama Y.. (2003) Xanthones and benzophenones from the stems of Garcinia multiflora., 66 (8): [PMID:12932126] [10.1021/np030065q] |
| 2. (2017) Synaptojanin-2 inhibitors for use in the treatment of cancer, |
| 3. (2015) Synaptojanin-2 inhibitors and uses thereof, |
| 4. (2017) Methods of preventing tumor metastasis, treating and prognosing cancer and identifying agents which are putative metastasis inhibitors, |
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