| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557851
Max Phase: Preclinical
Molecular Formula: C26H27N3O4
Molecular Weight: 445.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3=C[C@@]34NC(=O)[C@]5(CCCN5C3=O)CC4C2(C)C)O1
Standard InChI: InChI=1S/C26H27N3O4/c1-23(2)10-8-15-17(33-23)7-6-14-16-12-26-18(24(3,4)20(16)29(32)19(14)15)13-25(21(30)27-26)9-5-11-28(25)22(26)31/h6-8,10,12,18H,5,9,11,13H2,1-4H3,(H,27,30)/t18?,25-,26-/m0/s1
Standard InChI Key: ALXLLOQTGLPCFG-DMVVYWCZSA-N
Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 247 Activities
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: 445.52 | Molecular Weight (Monoisotopic): 445.2002 | AlogP: 3.14 | #Rotatable Bonds: 0 |
| Polar Surface Area: 84.71 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.06 | CX Basic pKa: | CX LogP: -0.23 | CX LogD: 1.79 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: 2.32 |
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):