ID: ALA4471702
Chembl Id: CHEMBL4471702
PubChem CID: 26194291
Max Phase: Preclinical
Molecular Formula: C22H18O10
Molecular Weight: 442.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2/t18-,21+/m1/s1
Standard InChI Key: WKIHBIBUCQPPBY-NQIIRXRSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 442.38 | Molecular Weight (Monoisotopic): 442.0900 | AlogP: 2.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 177.14 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.00 | CX Basic pKa: | CX LogP: 2.85 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.18 | Np Likeness Score: 1.53 |
| 1. (2017) Synaptojanin-2 inhibitors for use in the treatment of cancer, |
| 2. (2015) Synaptojanin-2 inhibitors and uses thereof, |
| 3. (2017) Methods of preventing tumor metastasis, treating and prognosing cancer and identifying agents which are putative metastasis inhibitors, |
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