| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581574
Max Phase: Preclinical
Molecular Formula: C29H28NO5P
Molecular Weight: 501.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC(CCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
Standard InChI: InChI=1S/C29H28NO5P/c31-29(33-23-25-15-7-2-8-16-25)30-28(22-21-24-13-5-1-6-14-24)36(32,34-26-17-9-3-10-18-26)35-27-19-11-4-12-20-27/h1-20,28H,21-23H2,(H,30,31)
Standard InChI Key: IMQXXXVWLAXPBX-UHFFFAOYSA-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: 501.52 | Molecular Weight (Monoisotopic): 501.1705 | AlogP: 7.22 | #Rotatable Bonds: 11 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.18 | CX Basic pKa: | CX LogP: 7.17 | CX LogD: 7.17 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -0.18 |
References
| 1. Moreno-Cinos C, Sassetti E, Salado IG, Witt G, Benramdane S, Reinhardt L, Cruz CD, Joossens J, Van der Veken P, Brötz-Oesterhelt H, Tammela P, Winterhalter M, Gribbon P, Windshügel B, Augustyns K.. (2019) α-Amino Diphenyl Phosphonates as Novel Inhibitors of Escherichia coli ClpP Protease., 62 (2): [PMID:30571121] [10.1021/acs.jmedchem.8b01466] |
Source
Source(1):