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ID: ALA4561263
Max Phase: Preclinical
Molecular Formula: C27H25N2O6P
Molecular Weight: 504.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)n1
Standard InChI: InChI=1S/C27H25N2O6P/c1-32-25-19-11-18-24(28-25)26(29-27(30)33-20-21-12-5-2-6-13-21)36(31,34-22-14-7-3-8-15-22)35-23-16-9-4-10-17-23/h2-19,26H,20H2,1H3,(H,29,30)
Standard InChI Key: ASJASJHUUADEDN-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
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Properties
| Molecular Weight: 504.48 | Molecular Weight (Monoisotopic): 504.1450 | AlogP: 6.37 | #Rotatable Bonds: 10 |
| Polar Surface Area: 95.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 1.46 | CX LogP: 6.15 | CX LogD: 6.15 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.25 | 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):