| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA470331
Max Phase: Preclinical
Molecular Formula: C32H36N4O3
Molecular Weight: 524.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCN(CCC1c2ccccc2-c2ccccc21)CC1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
Standard InChI: InChI=1S/C32H36N4O3/c37-32(35-21-19-34(20-22-35)25-11-13-26(14-12-25)36(38)39)16-18-33(23-24-9-10-24)17-15-31-29-7-3-1-5-27(29)28-6-2-4-8-30(28)31/h1-8,11-14,24,31H,9-10,15-23H2
Standard InChI Key: NLLHBKLUNJNCJV-UHFFFAOYSA-N
Associated Targets(Human)
Somatostatin receptor 1 861 Activities
Somatostatin receptor 3 1562 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Somatostatin receptor 1 154 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Somatostatin receptor 2 164 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 524.67 | Molecular Weight (Monoisotopic): 524.2787 | AlogP: 5.55 | #Rotatable Bonds: 10 |
| Polar Surface Area: 69.93 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.24 | CX LogP: 5.56 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -1.22 |
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] |
| 2. Troxler T, Hurth K, Schuh KH, Schoeffter P, Langenegger D, Enz A, Hoyer D.. (2010) Decahydroisoquinoline derivatives as novel non-peptidic, potent and subtype-selective somatostatin sst(3) receptor antagonists., 20 (5): [PMID:20137944] [10.1016/j.bmcl.2010.01.063] |
Source
Source(1):