| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3585805
Max Phase: Preclinical
Molecular Formula: C20H23ClN4O3
Molecular Weight: 402.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1C
Standard InChI: InChI=1S/C20H23ClN4O3/c1-3-4-9-16-24-18(21)17(25(16)2)19(26)23-15(20(27)28)10-12-11-22-14-8-6-5-7-13(12)14/h5-8,11,15,22H,3-4,9-10H2,1-2H3,(H,23,26)(H,27,28)/t15-/m0/s1
Standard InChI Key: TXXHMNVKFUWAQO-HNNXBMFYSA-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: 402.88 | Molecular Weight (Monoisotopic): 402.1459 | AlogP: 3.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.01 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.81 | CX Basic pKa: 2.73 | CX LogP: 3.10 | CX LogD: 0.11 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.63 |
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):