| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA281562
Max Phase: Preclinical
Molecular Formula: C17H21K3N3O6P
Molecular Weight: 397.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NP(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[K+].[K+].[K+]
Standard InChI: InChI=1S/C17H24N3O6P.3K/c1-10(2)7-14(20-27(24,25)26)16(21)19-15(17(22)23)8-11-9-18-13-6-4-3-5-12(11)13;;;/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H3,20,24,25,26);;;/q;3*+1/p-3/t14-,15-;;;/m0.../s1
Standard InChI Key: WIPVJUNEQVFCAF-CEHYLXJWSA-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: 397.37 | Molecular Weight (Monoisotopic): 397.1403 | AlogP: 1.38 | #Rotatable Bonds: 9 |
| Polar Surface Area: 151.75 | Molecular Species: ACID | HBA: 3 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 1.15 | CX LogD: -5.18 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: 0.45 |
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):