ID: ALA4472624
Chembl Id: CHEMBL4472624
PubChem CID: 26087900
Max Phase: Preclinical
Molecular Formula: C22H18O11
Molecular Weight: 458.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C22H18O11/c23-12-5-10(32-22(31)9-3-15(26)20(30)16(27)4-9)6-18-11(12)7-17(28)21(33-18)8-1-13(24)19(29)14(25)2-8/h1-6,17,21,23-30H,7H2/t17-,21+/m1/s1
Standard InChI Key: YKMHMATZTMIDNU-UTKZUKDTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 458.38 | Molecular Weight (Monoisotopic): 458.0849 | AlogP: 1.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 197.37 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.97 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.16 | Np Likeness Score: 1.35 |
| 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, |
Source(1):
