| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684433
Max Phase: Preclinical
Molecular Formula: C25H28NO5P
Molecular Weight: 453.48
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (S)-Benzyl 1-(Diphenoxyphosphoryl)Pentylcarbamate
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C25H28NO5P/c1-2-3-19-24(26-25(27)29-20-21-13-7-4-8-14-21)32(28,30-22-15-9-5-10-16-22)31-23-17-11-6-12-18-23/h4-18,24H,2-3,19-20H2,1H3,(H,26,27)/t24-/m0/s1
Standard InChI Key: LIESSMOAVHAECP-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 |
|---|
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: 453.48 | Molecular Weight (Monoisotopic): 453.1705 | AlogP: 6.78 | #Rotatable Bonds: 11 |
| 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: 13.19 | CX Basic pKa: | CX LogP: 6.44 | CX LogD: 6.44 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -0.20 |
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):