| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3982251
Max Phase: Preclinical
Molecular Formula: C21H27N5O5
Molecular Weight: 429.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
Standard InChI: InChI=1S/C21H27N5O5/c22-17(27)11-15(25-19(29)14-8-9-18(28)24-14)21(31)26-10-4-7-16(26)20(30)23-12-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2,(H2,22,27)(H,23,30)(H,24,28)(H,25,29)/t14-,15-,16-/m0/s1
Standard InChI Key: QGUJTEBJFAVVCR-JYJNAYRXSA-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: 429.48 | Molecular Weight (Monoisotopic): 429.2012 | AlogP: -1.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 150.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.14 | CX Basic pKa: | CX LogP: -2.00 | CX LogD: -2.00 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -0.58 |
References
| 1. (2010) TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, |
Source
Source(1):