| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA280917
Max Phase: Preclinical
Molecular Formula: C19H22K3N2O6P
Molecular Weight: 408.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NP(=O)([O-])[O-])C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)[O-].[K+].[K+].[K+]
Standard InChI: InChI=1S/C19H25N2O6P.3K/c1-12(2)10-16(21-28(25,26)27)18(22)20-17(19(23)24)11-14-8-5-7-13-6-3-4-9-15(13)14;;;/h3-9,12,16-17H,10-11H2,1-2H3,(H,20,22)(H,23,24)(H3,21,25,26,27);;;/q;3*+1/p-3/t16-,17-;;;/m0.../s1
Standard InChI Key: IKWJKNJQTURPIW-YKRIILNKSA-K
Associated Targets(non-human)
Endothelin-converting enzyme 1 17 Activities
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: 408.39 | Molecular Weight (Monoisotopic): 408.1450 | AlogP: 2.05 | #Rotatable Bonds: 9 |
| Polar Surface Area: 135.96 | Molecular Species: ACID | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 2.04 | CX LogD: -4.26 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: 0.31 |
References
| 1. Fukami T, Hayama T, Amano Y, Nakamura Y, Arai Y, Matsuyama K, Yano M, Ishikawa K. (1994) Aminophosphonate endothelin converting enzyme inhibitors: potency-enhancing and selectivity-improving modifications of phosphoramidon, 4 (10): [10.1016/S0960-894X(01)80341-3] |
Source
Source(1):