| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350310
Max Phase: Preclinical
Molecular Formula: C21H22N2O5S
Molecular Weight: 414.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN1C(=O)[C@@H](N[C@H](CCc2ccccc2)C(=O)O)CSc2ccccc21
Standard InChI: InChI=1S/C21H22N2O5S/c24-19(25)12-23-17-8-4-5-9-18(17)29-13-16(20(23)26)22-15(21(27)28)11-10-14-6-2-1-3-7-14/h1-9,15-16,22H,10-13H2,(H,24,25)(H,27,28)/t15-,16+/m1/s1
Standard InChI Key: UWIKUJFVCXNPLG-CVEARBPZSA-N
Associated Targets(non-human)
Angiotensin-converting enzyme 1080 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: 414.48 | Molecular Weight (Monoisotopic): 414.1249 | AlogP: 2.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 106.94 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.89 | CX Basic pKa: 7.59 | CX LogP: -0.07 | CX LogD: -3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -0.39 |
References
| 1. Slade J, Stanton JL, Ben-David D, Mazzenga GC.. (1985) Angiotensin converting enzyme inhibitors: 1,5-benzothiazepine derivatives., 28 (10): [PMID:2995670] [10.1021/jm00148a024] |
Source
Source(1):