| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684340
Max Phase: Preclinical
Molecular Formula: C27H32NO5P
Molecular Weight: 481.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1OP(=O)(Oc1ccccc1C)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C27H32NO5P/c1-20(2)18-26(28-27(29)31-19-23-14-6-5-7-15-23)34(30,32-24-16-10-8-12-21(24)3)33-25-17-11-9-13-22(25)4/h5-17,20,26H,18-19H2,1-4H3,(H,28,29)/t26-/m0/s1
Standard InChI Key: VEYYJJSGEJEHGJ-SANMLTNESA-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: 481.53 | Molecular Weight (Monoisotopic): 481.2018 | AlogP: 7.25 | #Rotatable Bonds: 10 |
| 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: 13.30 | CX Basic pKa: | CX LogP: 7.32 | CX LogD: 7.32 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -0.28 |
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):