| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642092
Max Phase: Preclinical
Molecular Formula: C25H32N2O4S
Molecular Weight: 456.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1)C(C)C
Standard InChI: InChI=1S/C25H32N2O4S/c1-18(2)16-22(17-28)26-25(29)24(19(3)4)27-32(30,31)23-14-12-21(13-15-23)11-10-20-8-6-5-7-9-20/h5-15,17-19,22,24,27H,16H2,1-4H3,(H,26,29)/b11-10+/t22-,24-/m0/s1
Standard InChI Key: RUZRCMKCYUECKF-HOILZHLUSA-N
Associated Targets(Human)
A-375 9258 Activities
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Calpain 1 219 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
B16-F1 104 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | 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 |
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: 456.61 | Molecular Weight (Monoisotopic): 456.2083 | AlogP: 3.89 | #Rotatable Bonds: 11 |
| Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.19 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.19 |
References
| 1. Donkor IO, Xu J, Liu J, Cameron K.. (2020) Synthesis and antiproliferative activity of sulfonamide-based peptidomimetic calpain inhibitors., 28 (9): [PMID:32199690] [10.1016/j.bmc.2020.115433] |
Source
Source(1):