| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4640485
Max Phase: Preclinical
Molecular Formula: C23H28N4O4S
Molecular Weight: 456.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
Standard InChI: InChI=1S/C23H28N4O4S/c1-17(2)15-20(16-28)24-23(29)22-9-6-14-27(22)32(30,31)21-12-10-19(11-13-21)26-25-18-7-4-3-5-8-18/h3-5,7-8,10-13,16-17,20,22H,6,9,14-15H2,1-2H3,(H,24,29)/b26-25+/t20-,22-/m0/s1
Standard InChI Key: RBRBPLPBRARTHI-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 |
|---|
Properties
| Molecular Weight: 456.57 | Molecular Weight (Monoisotopic): 456.1831 | AlogP: 3.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 108.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.01 | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -0.81 |
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):