| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA491498
Max Phase: Preclinical
Molecular Formula: C30H34ClN3O3
Molecular Weight: 483.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCC(=O)N1CCN(c2ccc3c(c2)OCO3)CC1)CCC1c2ccccc2-c2ccccc21.Cl
Standard InChI: InChI=1S/C30H33N3O3.ClH/c1-31(14-12-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27)15-13-30(34)33-18-16-32(17-19-33)22-10-11-28-29(20-22)36-21-35-28;/h2-11,20,27H,12-19,21H2,1H3;1H
Standard InChI Key: BRYXRVBTEPSJPW-UHFFFAOYSA-N
Associated Targets(non-human)
Somatostatin receptor 1 154 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: 483.61 | Molecular Weight (Monoisotopic): 483.2522 | AlogP: 4.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 45.25 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.54 | CX LogP: 4.46 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.49 | Np Likeness Score: -0.86 |
References
| 1. Troxler T, Hurth K, Mattes H, Prashad M, Schoeffter P, Langenegger D, Enz A, Hoyer D.. (2009) Discovery of novel non-peptidic beta-alanine piperazine amide derivatives and their optimization to achiral, easily accessible, potent and selective somatostatin sst1 receptor antagonists., 19 (5): [PMID:19208473] [10.1016/j.bmcl.2009.01.072] |
Source
Source(1):