| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684427
Max Phase: Preclinical
Molecular Formula: C28H34NO5P
Molecular Weight: 495.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(CC)cc1)Oc1ccc(CC)cc1
Standard InChI: InChI=1S/C28H34NO5P/c1-4-10-27(29-28(30)32-21-24-11-8-7-9-12-24)35(31,33-25-17-13-22(5-2)14-18-25)34-26-19-15-23(6-3)16-20-26/h7-9,11-20,27H,4-6,10,21H2,1-3H3,(H,29,30)/t27-/m0/s1
Standard InChI Key: DTOPXUKHYXUUHX-MHZLTWQESA-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 495.56 | Molecular Weight (Monoisotopic): 495.2175 | AlogP: 7.51 | #Rotatable Bonds: 12 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: 7.86 | CX LogD: 7.86 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -0.29 |
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):