| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4551194
Max Phase: Preclinical
Molecular Formula: C26H25N4O5PS
Molecular Weight: 536.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(NS(=O)(=O)c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
Standard InChI: InChI=1S/C26H25N4O5PS/c27-26(28)29-21-18-16-20(17-19-21)25(30-37(32,33)24-14-8-3-9-15-24)36(31,34-22-10-4-1-5-11-22)35-23-12-6-2-7-13-23/h1-19,25,30H,(H4,27,28,29)
Standard InChI Key: KQVHORWFJIFVKR-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: 536.55 | Molecular Weight (Monoisotopic): 536.1283 | AlogP: 5.32 | #Rotatable Bonds: 10 |
| Polar Surface Area: 143.60 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 9.95 | CX LogP: 4.67 | CX LogD: 3.31 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.12 | Np Likeness Score: -0.65 |
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):