| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197181
Max Phase: Preclinical
Molecular Formula: C27H30N2O6S
Molecular Weight: 510.61
Associated Items:
Representations
Canonical SMILES: [O-][S+](NC[C@@H]1CC2O[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2O1)c1ccc(NO)cc1
Standard InChI: InChI=1S/C27H30N2O6S/c30-29-21-11-13-23(14-12-21)36(31)28-16-22-15-24-25(34-22)26(32-17-19-7-3-1-4-8-19)27(35-24)33-18-20-9-5-2-6-10-20/h1-14,22,24-30H,15-18H2/t22-,24?,25?,26-,27-,36?/m0/s1
Standard InChI Key: IYGOSRARLFXYDY-IZGKVKGLSA-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: | 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: 510.61 | Molecular Weight (Monoisotopic): 510.1825 | AlogP: 3.78 | #Rotatable Bonds: 11 |
| Polar Surface Area: 104.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.48 | CX Basic pKa: 3.32 | CX LogP: 3.17 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: 0.75 |
References
| 1. Korzeniecki C, Priefer R.. (2021) Targeting KRAS mutant cancers by preventing signaling transduction in the MAPK pathway., 211 [PMID:33228976] [10.1016/j.ejmech.2020.113006] |
Source
Source(1):