| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4642290
Max Phase: Preclinical
Molecular Formula: C23H30N4O4S
Molecular Weight: 458.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)C(C)C
Standard InChI: InChI=1S/C23H30N4O4S/c1-16(2)14-20(15-28)24-23(29)22(17(3)4)27-32(30,31)21-12-10-19(11-13-21)26-25-18-8-6-5-7-9-18/h5-13,15-17,20,22,27H,14H2,1-4H3,(H,24,29)/b26-25+/t20-,22-/m0/s1
Standard InChI Key: RUONLYMIMIPMIG-CIQHLGDTSA-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 |
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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 |
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Properties
| Molecular Weight: 458.58 | Molecular Weight (Monoisotopic): 458.1988 | AlogP: 4.13 | #Rotatable Bonds: 11 |
| Polar Surface Area: 117.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.93 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -0.48 |
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):