ID: ALA4577306
Chembl Id: CHEMBL4577306
PubChem CID: 26195130
Max Phase: Preclinical
Molecular Formula: C16H14O7
Molecular Weight: 318.28
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)c(O)c1)O2
Standard InChI: InChI=1S/C16H14O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,15-20,22H,1H3/t15-,16+/m1/s1
Standard InChI Key: KPCWWZLBHGSXPW-CVEARBPZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 318.28 | Molecular Weight (Monoisotopic): 318.0740 | AlogP: 1.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 127.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.10 | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: 2.34 |
| 1. (2017) Methods of preventing tumor metastasis, treating and prognosing cancer and identifying agents which are putative metastasis inhibitors, |
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