| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4559730
Max Phase: Preclinical
Molecular Formula: C33H31F3N3O7P
Molecular Weight: 669.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(C(F)(F)F)cc2)NC(=O)OCc2ccccc2)cc1
Standard InChI: InChI=1S/C33H31F3N3O7P/c1-22(40)37-27-12-16-29(17-13-27)45-47(43,46-30-18-14-28(15-19-30)38-23(2)41)31(20-24-8-10-26(11-9-24)33(34,35)36)39-32(42)44-21-25-6-4-3-5-7-25/h3-19,31H,20-21H2,1-2H3,(H,37,40)(H,38,41)(H,39,42)
Standard InChI Key: WFUNEUMTUCXXJI-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: 669.59 | Molecular Weight (Monoisotopic): 669.1852 | AlogP: 7.77 | #Rotatable Bonds: 12 |
| Polar Surface Area: 132.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.51 | CX Basic pKa: | CX LogP: 6.29 | CX LogD: 6.29 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.13 | Np Likeness Score: -0.60 |
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):