| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3218191
Max Phase: Preclinical
Molecular Formula: C20H25NO8
Molecular Weight: 407.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(N(Cc2ccc(O)c(O)c2)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H25NO8/c22-10-16-17(25)18(26)19(27)20(29-16)21(28-11-12-4-2-1-3-5-12)9-13-6-7-14(23)15(24)8-13/h1-8,16-20,22-27H,9-11H2/t16-,17-,18+,19-,20?/m1/s1
Standard InChI Key: SGKBFZBORQFPGT-QUIYGKKVSA-N
Associated Targets(Human)
Transforming protein p21/H-Ras-1 138 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 407.42 | Molecular Weight (Monoisotopic): 407.1580 | AlogP: -0.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 143.08 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.25 | CX Basic pKa: | CX LogP: 0.23 | CX LogD: 0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: 0.70 |
References
| 1. Sacco E, Abraham SJ, Palmioli A, Damore G, Bargna A, Mazzoleni E, Gaponenko V, Vanoni M, Peri F. (2011) Binding properties and biological characterization of new sugar-derived Ras ligands, 2 (5): [10.1039/C0MD00264J] |
Source
Source(1):