| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1684423
Max Phase: Preclinical
Molecular Formula: C25H26Cl2NO5P
Molecular Weight: 522.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
Standard InChI: InChI=1S/C25H26Cl2NO5P/c1-18(2)16-24(28-25(29)31-17-19-6-4-3-5-7-19)34(30,32-22-12-8-20(26)9-13-22)33-23-14-10-21(27)11-15-23/h3-15,18,24H,16-17H2,1-2H3,(H,28,29)/t24-/m0/s1
Standard InChI Key: WNEWMJCIIKCUAB-DEOSSOPVSA-N
Associated Targets(Human)
Leukocyte elastase 8173 Activities
Associated Targets(non-human)
Elastase 1 100 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 522.37 | Molecular Weight (Monoisotopic): 521.0926 | AlogP: 7.94 | #Rotatable Bonds: 10 |
| 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: 12.70 | CX Basic pKa: | CX LogP: 7.45 | CX LogD: 7.45 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -0.39 |
References
| 1. Sieńczyk M, Winiarski Ł, Kasperkiewicz P, Psurski M, Wietrzyk J, Oleksyszyn J.. (2011) Simple phosphonic inhibitors of human neutrophil elastase., 21 (5): [PMID:21315589] [10.1016/j.bmcl.2011.01.083] |
Source
Source(1):