| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3585793
Max Phase: Preclinical
Molecular Formula: C19H24ClN3O4
Molecular Weight: 393.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)n1C
Standard InChI: InChI=1S/C19H24ClN3O4/c1-4-5-6-15-22-17(20)16(23(15)2)18(25)21-14(19(26)27-3)11-12-7-9-13(24)10-8-12/h7-10,14,24H,4-6,11H2,1-3H3,(H,21,25)/t14-/m0/s1
Standard InChI Key: OQPYDZNVUVZGEN-AWEZNQCLSA-N
Associated Targets(non-human)
Angiotensin-converting enzyme 2863 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: 393.87 | Molecular Weight (Monoisotopic): 393.1455 | AlogP: 2.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 2.83 | CX LogP: 3.16 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -0.48 |
References
| 1. Jallapally A, Addla D, Bagul P, Sridhar B, Banerjee SK, Kantevari S.. (2015) Design, synthesis and evaluation of novel 2-butyl-4-chloroimidazole derived peptidomimetics as Angiotensin Converting Enzyme (ACE) inhibitors., 23 (13): [PMID:25922179] [10.1016/j.bmc.2015.04.024] |
Source
Source(1):