| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684333
Max Phase: Preclinical
Molecular Formula: C26H30NO5PS2
Molecular Weight: 531.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@H](NC(=O)OCc2ccccc2)C(C)C)cc1
Standard InChI: InChI=1S/C26H30NO5PS2/c1-19(2)25(27-26(28)30-18-20-8-6-5-7-9-20)33(29,31-21-10-14-23(34-3)15-11-21)32-22-12-16-24(35-4)17-13-22/h5-17,19,25H,18H2,1-4H3,(H,27,28)/t25-/m0/s1
Standard InChI Key: INSHPFGAKWKAOG-VWLOTQADSA-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: 531.64 | Molecular Weight (Monoisotopic): 531.1303 | AlogP: 7.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.01 | CX Basic pKa: | CX LogP: 7.39 | CX LogD: 7.39 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.20 | Np Likeness Score: -0.47 |
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):