| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3585804
Max Phase: Preclinical
Molecular Formula: C18H22ClN3O4
Molecular Weight: 379.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)n1C
Standard InChI: InChI=1S/C18H22ClN3O4/c1-3-4-5-14-21-16(19)15(22(14)2)17(24)20-13(18(25)26)10-11-6-8-12(23)9-7-11/h6-9,13,23H,3-5,10H2,1-2H3,(H,20,24)(H,25,26)/t13-/m0/s1
Standard InChI Key: FKKHIWYDOCUBEP-ZDUSSCGKSA-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: 379.84 | Molecular Weight (Monoisotopic): 379.1299 | AlogP: 2.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.45 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 2.65 | CX LogP: 2.61 | CX LogD: -0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.46 |
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):