| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3585794
Max Phase: Preclinical
Molecular Formula: C21H25ClN4O3
Molecular Weight: 416.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)n1C
Standard InChI: InChI=1S/C21H25ClN4O3/c1-4-5-10-17-25-19(22)18(26(17)2)20(27)24-16(21(28)29-3)11-13-12-23-15-9-7-6-8-14(13)15/h6-9,12,16,23H,4-5,10-11H2,1-3H3,(H,24,27)/t16-/m0/s1
Standard InChI Key: CJUAPWRCTQMEIM-INIZCTEOSA-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: 416.91 | Molecular Weight (Monoisotopic): 416.1615 | AlogP: 3.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 89.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 2.83 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -0.68 |
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):