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ID: ALA3897627
Max Phase: Preclinical
Molecular Formula: C32H30N4O3
Molecular Weight: 518.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(Cc1ccccc1)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)Nc1ccc2ccccc2c1
Standard InChI: InChI=1S/C32H30N4O3/c37-31(34-27-16-15-25-13-7-8-14-26(25)18-27)29(35-30(32(38)39)17-23-9-3-1-4-10-23)19-28-21-36(22-33-28)20-24-11-5-2-6-12-24/h1-16,18,21-22,29-30,35H,17,19-20H2,(H,34,37)(H,38,39)/t29-,30?/m0/s1
Standard InChI Key: GNYRICYSVMQDDM-UFXYQILXSA-N
Associated Targets(Human)
TRHDE Tbio Thyrotropin-releasing hormone-degrading ectoenzyme (1 Activities)
Associated Targets(non-human)
Trhr Thyrotropin-releasing hormone receptor (28 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 518.62 | Molecular Weight (Monoisotopic): 518.2318 | AlogP: 4.92 | #Rotatable Bonds: 11 |
| Polar Surface Area: 96.25 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.13 | CX Basic pKa: 7.53 | CX LogP: 3.09 | CX LogD: 2.98 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -0.62 |
References
| 1. (2010) TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, |
Source
Source(1):