| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3913209
Max Phase: Preclinical
Molecular Formula: C25H31N5O6
Molecular Weight: 497.55
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)NC(=O)C1CCCc2ccccc21
Standard InChI: InChI=1S/C25H31N5O6/c26-20(31)13-18(28-23(34)17-10-11-21(32)27-17)25(36)30-12-4-9-19(30)24(35)29-22(33)16-8-3-6-14-5-1-2-7-15(14)16/h1-2,5,7,16-19H,3-4,6,8-13H2,(H2,26,31)(H,27,32)(H,28,34)(H,29,33,35)/t16?,17-,18-,19-/m0/s1
Standard InChI Key: PELWBOXTPXXOKO-JGINJTNGSA-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: 497.55 | Molecular Weight (Monoisotopic): 497.2274 | AlogP: -0.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 167.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.00 | CX Basic pKa: | CX LogP: -1.09 | CX LogD: -1.09 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -0.43 |
References
| 1. (2010) TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, |
| 2. (2010) TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, |
Source
Source(1):