| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3645262
Max Phase: Preclinical
Molecular Formula: C33H37N5O3
Molecular Weight: 551.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1
Standard InChI: InChI=1S/C33H37N5O3/c1-23(2)22-41-33(39)35-30(19-26-20-34-29-12-8-7-11-28(26)29)32-37-36-31(18-15-24-9-5-4-6-10-24)38(32)21-25-13-16-27(40-3)17-14-25/h4-14,16-17,20,23,30,34H,15,18-19,21-22H2,1-3H3,(H,35,39)/t30-/m1/s1
Standard InChI Key: MRZCHZFDAHUKQC-SSEXGKCCSA-N
Associated Targets(Human)
Ghrelin receptor 6229 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: 551.69 | Molecular Weight (Monoisotopic): 551.2896 | AlogP: 6.27 | #Rotatable Bonds: 12 |
| Polar Surface Area: 94.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 2.14 | CX LogP: 6.29 | CX LogD: 6.29 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.19 | Np Likeness Score: -0.84 |
References
| 1. (2013) Triazole derivatives with improved receptor activity and bioavailability properties as ghrelin antagonists of growth hormone secretagogue receptors, |
Source
Source(1):