| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684436
Max Phase: Preclinical
Molecular Formula: C29H32NO9P
Molecular Weight: 569.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(=O)OC)cc1)Oc1ccc(C(=O)OC)cc1
Standard InChI: InChI=1S/C29H32NO9P/c1-4-5-11-26(30-29(33)37-20-21-9-7-6-8-10-21)40(34,38-24-16-12-22(13-17-24)27(31)35-2)39-25-18-14-23(15-19-25)28(32)36-3/h6-10,12-19,26H,4-5,11,20H2,1-3H3,(H,30,33)/t26-/m0/s1
Standard InChI Key: YMLHCGBZLOWCEF-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: 569.55 | Molecular Weight (Monoisotopic): 569.1815 | AlogP: 6.35 | #Rotatable Bonds: 13 |
| Polar Surface Area: 126.46 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.56 | CX Basic pKa: | CX LogP: 6.55 | CX LogD: 6.55 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.14 | Np Likeness Score: -0.18 |
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):