| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4466041
Max Phase: Preclinical
Molecular Formula: C24H14N2O4
Molecular Weight: 394.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#Cc1oc2ccc3ccccc3c2c1CC(=O)Oc1ccc(-c2nnco2)cc1
Standard InChI: InChI=1S/C24H14N2O4/c1-2-20-19(23-18-6-4-3-5-15(18)9-12-21(23)30-20)13-22(27)29-17-10-7-16(8-11-17)24-26-25-14-28-24/h1,3-12,14H,13H2
Standard InChI Key: JIOJOUNXAWDVTH-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent Clp protease proteolytic subunit, mitochondrial 92 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: 394.39 | Molecular Weight (Monoisotopic): 394.0954 | AlogP: 4.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.25 | Np Likeness Score: -0.89 |
References
| 1. Tan J, Grouleff JJ, Jitkova Y, Diaz DB, Griffith EC, Shao W, Bogdanchikova AF, Poda G, Schimmer AD, Lee RE, Yudin AK.. (2019) De Novo Design of Boron-Based Peptidomimetics as Potent Inhibitors of Human ClpP in the Presence of Human ClpX., 62 (13): [PMID:31187989] [10.1021/acs.jmedchem.9b00878] |
Source
Source(1):