| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA25553
Max Phase: Preclinical
Molecular Formula: C27H63N6O7P
Molecular Weight: 311.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NP(=O)(O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
Standard InChI: InChI=1S/C9H18N3O7P.3C6H15N/c1-4(2)7(12-20(17,18)19)8(14)11-5(9(15)16)3-6(10)13;3*1-4-7(5-2)6-3/h4-5,7H,3H2,1-2H3,(H2,10,13)(H,11,14)(H,15,16)(H3,12,17,18,19);3*4-6H2,1-3H3/t5-,7-;;;/m0.../s1
Standard InChI Key: NEEDULBEIYCNJB-OLZQEURNSA-N
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: 311.23 | Molecular Weight (Monoisotopic): 311.0882 | AlogP: -1.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 179.05 | Molecular Species: ACID | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.81 | CX Basic pKa: | CX LogP: -2.42 | CX LogD: -8.91 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.28 | Np Likeness Score: 0.50 |
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):