| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3585796
Max Phase: Preclinical
Molecular Formula: C12H18ClN3O3
Molecular Weight: 287.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C(=O)N[C@@H](C)C(=O)O)n1C
Standard InChI: InChI=1S/C12H18ClN3O3/c1-4-5-6-8-15-10(13)9(16(8)3)11(17)14-7(2)12(18)19/h7H,4-6H2,1-3H3,(H,14,17)(H,18,19)/t7-/m0/s1
Standard InChI Key: PLTOXEFOBMUYMU-ZETCQYMHSA-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: 287.75 | Molecular Weight (Monoisotopic): 287.1037 | AlogP: 1.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: 2.55 | CX LogP: 1.18 | CX LogD: -1.77 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -0.98 |
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):