| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350294
Max Phase: Preclinical
Molecular Formula: C19H26N2O5
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN1CCCCC[C@@H](N[C@H](CCc2ccccc2)C(=O)O)C1=O
Standard InChI: InChI=1S/C19H26N2O5/c22-17(23)13-21-12-6-2-5-9-15(18(21)24)20-16(19(25)26)11-10-14-7-3-1-4-8-14/h1,3-4,7-8,15-16,20H,2,5-6,9-13H2,(H,22,23)(H,25,26)/t15-,16-/m1/s1
Standard InChI Key: SLHZGQUSIZGOKT-HZPDHXFCSA-N
Associated Targets(Human)
ACE Tclin Angiotensin-converting enzyme (1423 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: 362.43 | Molecular Weight (Monoisotopic): 362.1842 | AlogP: 1.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 106.94 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.20 | CX Basic pKa: 8.03 | CX LogP: -0.69 | CX LogD: -3.60 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.07 |
References
| 1. Thorsett ED, Harris EE, Aster SD, Peterson ER, Snyder JP, Springer JP, Hirshfield J, Tristram EW, Patchett AA, Ulm EH.. (1986) Conformationally restricted inhibitors of angiotensin converting enzyme: synthesis and computations., 29 (2): [PMID:3005569] [10.1021/jm00152a014] |
Source
Source(1):