| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647187
Max Phase: Preclinical
Molecular Formula: C26H33N3O5S
Molecular Weight: 499.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1)C(C)C)C(=O)C(N)=O
Standard InChI: InChI=1S/C26H33N3O5S/c1-17(2)16-22(24(30)25(27)31)28-26(32)23(18(3)4)29-35(33,34)21-14-12-20(13-15-21)11-10-19-8-6-5-7-9-19/h5-15,17-18,22-23,29H,16H2,1-4H3,(H2,27,31)(H,28,32)/b11-10+/t22-,23-/m0/s1
Standard InChI Key: WNWIOVLJZSTYAN-TZFKZXSBSA-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 |
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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 |
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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: 499.63 | Molecular Weight (Monoisotopic): 499.2141 | AlogP: 2.75 | #Rotatable Bonds: 12 |
| Polar Surface Area: 135.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.19 | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: -0.46 |
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):