ID: ALA4437511
Chembl Id: CHEMBL4437511
PubChem CID: 45360236
Max Phase: Preclinical
Molecular Formula: C26H26O12
Molecular Weight: 530.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)cc1O
Standard InChI: InChI=1S/C26H26O12/c1-36-19-7-3-15(11-18(19)29)5-9-23(31)38-21-13-26(35,25(33)34)12-20(24(21)32)37-22(30)8-4-14-2-6-16(27)17(28)10-14/h2-11,20-21,24,27-29,32,35H,12-13H2,1H3,(H,33,34)/b8-4+,9-5+/t20-,21-,24+,26-/m1/s1
Standard InChI Key: MLWOGXLYVLMHAS-GMGOHGFSSA-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: No | 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: 530.48 | Molecular Weight (Monoisotopic): 530.1424 | AlogP: 1.33 | #Rotatable Bonds: 8 |
| Polar Surface Area: 200.28 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.27 | CX Basic pKa: | CX LogP: 2.30 | CX LogD: -1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: 1.39 |
| 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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