| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171806
Max Phase: Preclinical
Molecular Formula: C24H32N2O3S2
Molecular Weight: 460.67
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CCSC)CC(=O)c1cc(CNC[C@@H](N)CS)ccc1-c1ccccc1
Standard InChI: InChI=1S/C24H32N2O3S2/c1-29-24(28)19(10-11-31-2)13-23(27)22-12-17(14-26-15-20(25)16-30)8-9-21(22)18-6-4-3-5-7-18/h3-9,12,19-20,26,30H,10-11,13-16,25H2,1-2H3/t19-,20-/m1/s1
Standard InChI Key: GTCODKTVUIEGHO-WOJBJXKFSA-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: 460.67 | Molecular Weight (Monoisotopic): 460.1854 | AlogP: 3.82 | #Rotatable Bonds: 13 |
| Polar Surface Area: 81.42 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.15 | CX Basic pKa: 9.08 | CX LogP: 3.32 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.24 | Np Likeness Score: -0.29 |
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):