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ID: ALA4575669
Max Phase: Preclinical
Molecular Formula: C30H24F3N2O8P
Molecular Weight: 628.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC(c1ccc(NC(=O)C(F)(F)F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C30H24F3N2O8P/c31-30(32,33)28(36)34-22-14-12-21(13-15-22)27(35-29(37)39-18-20-11-16-25-26(17-20)41-19-40-25)44(38,42-23-7-3-1-4-8-23)43-24-9-5-2-6-10-24/h1-17,27H,18-19H2,(H,34,36)(H,35,37)
Standard InChI Key: UZZAQZIEMXUGMZ-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
HepG2 196354 Activities
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A549 127892 Activities
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Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 247 Activities
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Alpha-chymotrypsin 819 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 628.50 | Molecular Weight (Monoisotopic): 628.1222 | AlogP: 7.19 | #Rotatable Bonds: 10 |
| Polar Surface Area: 121.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.77 | CX Basic pKa: | CX LogP: 6.76 | CX LogD: 6.76 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.18 | Np Likeness Score: -0.53 |
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):