| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3218193
Max Phase: Preclinical
Molecular Formula: C26H35NO13
Molecular Weight: 569.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(N(Cc3ccc(O)c(O)c3)OCc3ccccc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C26H35NO13/c28-10-17-19(32)20(33)23(36)26(39-17)40-24-18(11-29)38-25(22(35)21(24)34)27(37-12-13-4-2-1-3-5-13)9-14-6-7-15(30)16(31)8-14/h1-8,17-26,28-36H,9-12H2/t17-,18-,19+,20+,21-,22-,23-,24-,25?,26+/m1/s1
Standard InChI Key: OADLFTHGFHOCPB-AZSYEFFYSA-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: 569.56 | Molecular Weight (Monoisotopic): 569.2108 | AlogP: -2.34 | #Rotatable Bonds: 10 |
| Polar Surface Area: 222.23 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.25 | CX Basic pKa: | CX LogP: -1.54 | CX LogD: -1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.11 | Np Likeness Score: 1.11 |
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):