| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3929592
Max Phase: Preclinical
Molecular Formula: C22H27ClN4O5
Molecular Weight: 462.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1
Standard InChI: InChI=1S/C22H27ClN4O5/c1-32-18-8-6-13(23)12-15(18)25-20(29)16-4-2-10-26(16)22(31)17-5-3-11-27(17)21(30)14-7-9-19(28)24-14/h6,8,12,14,16-17H,2-5,7,9-11H2,1H3,(H,24,28)(H,25,29)/t14-,16-,17-/m0/s1
Standard InChI Key: LRLQGXMZASMZBM-XIRDDKMYSA-N
Associated Targets(non-human)
TRHDE Thyrotropin releasing hormone degrading enzyme (95 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: 462.93 | Molecular Weight (Monoisotopic): 462.1670 | AlogP: 1.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.12 | CX Basic pKa: | CX LogP: 0.46 | CX LogD: 0.46 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.69 | Np Likeness Score: -1.08 |
References
| 1. (2010) TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, |
Source
Source(1):