| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684435
Max Phase: Preclinical
Molecular Formula: C27H32NO7P
Molecular Weight: 513.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(OC)cc1)Oc1ccc(OC)cc1
Standard InChI: InChI=1S/C27H32NO7P/c1-4-5-11-26(28-27(29)33-20-21-9-7-6-8-10-21)36(30,34-24-16-12-22(31-2)13-17-24)35-25-18-14-23(32-3)15-19-25/h6-10,12-19,26H,4-5,11,20H2,1-3H3,(H,28,29)/t26-/m0/s1
Standard InChI Key: IPLYQQDDHVPHIA-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: 513.53 | Molecular Weight (Monoisotopic): 513.1916 | AlogP: 6.80 | #Rotatable Bonds: 13 |
| Polar Surface Area: 92.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.96 | CX Basic pKa: | CX LogP: 6.04 | CX LogD: 6.04 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -0.17 |
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):