| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3585790
Max Phase: Preclinical
Molecular Formula: C14H22ClN3O4
Molecular Weight: 331.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C(=O)N[C@H](C(=O)OC)[C@H](C)O)n1C
Standard InChI: InChI=1S/C14H22ClN3O4/c1-5-6-7-9-16-12(15)11(18(9)3)13(20)17-10(8(2)19)14(21)22-4/h8,10,19H,5-7H2,1-4H3,(H,17,20)/t8-,10-/m0/s1
Standard InChI Key: MLFKKOMMFWGNBL-WPRPVWTQSA-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: 331.80 | Molecular Weight (Monoisotopic): 331.1299 | AlogP: 1.07 | #Rotatable Bonds: 7 |
| 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: 13.48 | CX Basic pKa: 2.82 | CX LogP: 1.17 | CX LogD: 1.17 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.69 |
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):