| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684337
Max Phase: Preclinical
Molecular Formula: C32H42NO5P
Molecular Weight: 551.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1ccc(C(C)(C)C)cc1
Standard InChI: InChI=1S/C32H42NO5P/c1-23(2)29(33-30(34)36-22-24-12-10-9-11-13-24)39(35,37-27-18-14-25(15-19-27)31(3,4)5)38-28-20-16-26(17-21-28)32(6,7)8/h9-21,23,29H,22H2,1-8H3,(H,33,34)/t29-/m0/s1
Standard InChI Key: BMSBNUKPSZUNCA-LJAQVGFWSA-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: 551.66 | Molecular Weight (Monoisotopic): 551.2801 | AlogP: 8.84 | #Rotatable Bonds: 9 |
| 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: 13.39 | CX Basic pKa: | CX LogP: 9.26 | CX LogD: 9.26 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -0.38 |
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):