| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA495264
Max Phase: Preclinical
Molecular Formula: C30H33ClF3N3O
Molecular Weight: 507.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
Standard InChI: InChI=1S/C30H32F3N3O.ClH/c1-34(15-13-28-26-11-4-2-9-24(26)25-10-3-5-12-27(25)28)16-14-29(37)36-19-17-35(18-20-36)23-8-6-7-22(21-23)30(31,32)33;/h2-12,21,28H,13-20H2,1H3;1H
Standard InChI Key: IPCPRINKGMTFTB-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: 507.60 | Molecular Weight (Monoisotopic): 507.2497 | AlogP: 5.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 26.79 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.54 | CX LogP: 5.71 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.40 | Np Likeness Score: -1.21 |
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):