| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3645261
Max Phase: Preclinical
Molecular Formula: C37H39N5O3
Molecular Weight: 601.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2ccc3ccccc3c2)NC(=O)OC(C)(C)C)cc1
Standard InChI: InChI=1S/C37H39N5O3/c1-37(2,3)45-36(43)39-33(22-26-13-16-27-9-5-6-10-28(27)21-26)35-41-40-34(42(35)24-25-14-18-30(44-4)19-15-25)20-17-29-23-38-32-12-8-7-11-31(29)32/h5-16,18-19,21,23,33,38H,17,20,22,24H2,1-4H3,(H,39,43)/t33-/m1/s1
Standard InChI Key: VEVHPICPKWRYDQ-MGBGTMOVSA-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: 601.75 | Molecular Weight (Monoisotopic): 601.3053 | AlogP: 7.56 | #Rotatable Bonds: 10 |
| 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: 13.55 | CX Basic pKa: 2.14 | CX LogP: 7.09 | CX LogD: 7.09 |
| Aromatic Rings: 6 | Heavy Atoms: 45 | QED Weighted: 0.17 | Np Likeness Score: -0.82 |
References
| 1. (2013) Triazole derivatives with improved receptor activity and bioavailability properties as ghrelin antagonists of growth hormone secretagogue receptors, |
Source
Source(1):