| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085292
Max Phase: Preclinical
Molecular Formula: C8H11NO4S
Molecular Weight: 217.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H]1CCC(=O)N1C(=O)CCS
Standard InChI: InChI=1S/C8H11NO4S/c10-6-2-1-5(8(12)13)9(6)7(11)3-4-14/h5,14H,1-4H2,(H,12,13)/t5-/m0/s1
Standard InChI Key: GCDGCMOMSGWTCP-YFKPBYRVSA-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: 217.25 | Molecular Weight (Monoisotopic): 217.0409 | AlogP: -0.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: -0.23 | CX LogD: -3.57 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.65 | Np Likeness Score: -0.26 |
References
| 1. Blankley CJ, Kaltenbronn JS, DeJohn DE, Werner A, Bennett LR, Bobowski G, Krolls U, Johnson DR, Pearlman WM, Hoefle ML.. (1987) Synthesis and structure-activity relationships of potent new angiotensin converting enzyme inhibitors containing saturated bicyclic amino acids., 30 (6): [PMID:3035180] [10.1021/jm00389a006] |
Source
Source(1):