| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4582880
Max Phase: Preclinical
Molecular Formula: C26H29N3O3
Molecular Weight: 431.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)C2C[C@]35CCCN3C(=O)[C@@]2(C4)NC5=O)O1
Standard InChI: InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18?,25-,26-/m0/s1
Standard InChI Key: YCWBTRJVYADFLQ-DMVVYWCZSA-N
Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 247 Activities
Molecule Features
| Natural Product: Yes | 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: 431.54 | Molecular Weight (Monoisotopic): 431.2209 | AlogP: 3.44 | #Rotatable Bonds: 0 |
| Polar Surface Area: 74.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.77 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.67 | Np Likeness Score: 2.27 |
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):