| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4593796
Max Phase: Preclinical
Molecular Formula: C17H17BrCl2O4
Molecular Weight: 436.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccc(Br)cc2)C[C@H]1C=C(Cl)Cl
Standard InChI: InChI=1S/C17H17BrCl2O4/c1-2-24-16(22)15-10(7-14(19)20)8-17(23,9-13(15)21)11-3-5-12(18)6-4-11/h3-7,10,15,23H,2,8-9H2,1H3/t10-,15+,17-/m1/s1
Standard InChI Key: USKADVQUDVUYMR-TYFHEEPYSA-N
Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 Activities
ATP-dependent Clp protease proteolytic subunit 247 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 |
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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: 436.13 | Molecular Weight (Monoisotopic): 433.9687 | AlogP: 4.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.58 | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: 0.11 |
References
| 1. Lavey NP, Coker JA, Ruben EA, Duerfeldt AS.. (2016) Sclerotiamide: The First Non-Peptide-Based Natural Product Activator of Bacterial Caseinolytic Protease P., 79 (4): [PMID:26967980] [10.1021/acs.jnatprod.5b01091] |
Source
Source(1):