ID: ALA4575159
Chembl Id: CHEMBL4575159
PubChem CID: 23844043
Max Phase: Preclinical
Molecular Formula: C16H28O7
Molecular Weight: 332.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)O[C@@]2(C)CC[C@@H]1CC2OC1OC(CO)C(O)C(O)C1O
Standard InChI: InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3/t8-,9?,10?,11?,12?,13?,14?,16+/m1/s1
Standard InChI Key: NWZYTZHMCGWGOF-HLIZFUEWSA-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: 332.39 | Molecular Weight (Monoisotopic): 332.1835 | AlogP: -0.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 108.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: -0.50 | CX LogD: -0.50 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: 3.04 |
| 1. (2017) Methods of preventing tumor metastasis, treating and prognosing cancer and identifying agents which are putative metastasis inhibitors, |
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