| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3926920
Max Phase: Preclinical
Molecular Formula: C21H27N5O6
Molecular Weight: 445.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCC(=O)N2)c1
Standard InChI: InChI=1S/C21H27N5O6/c1-32-13-5-2-4-12(10-13)23-20(30)16-6-3-9-26(16)21(31)15(11-17(22)27)25-19(29)14-7-8-18(28)24-14/h2,4-5,10,14-16H,3,6-9,11H2,1H3,(H2,22,27)(H,23,30)(H,24,28)(H,25,29)/t14-,15-,16-/m0/s1
Standard InChI Key: RXWVLBGTUJUJMU-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: 445.48 | Molecular Weight (Monoisotopic): 445.1961 | AlogP: -0.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 159.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.09 | CX Basic pKa: | CX LogP: -1.86 | CX LogD: -1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -0.83 |
References
| 1. (2010) TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, |
Source
Source(1):