| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3780791
Max Phase: Preclinical
Molecular Formula: C24H24Cl3NO2
Molecular Weight: 391.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.NCCCc1cc(Cl)cc2c(=O)cc(CCc3cccc4ccccc34)oc12
Standard InChI: InChI=1S/C24H22ClNO2.2ClH/c25-19-13-18(8-4-12-26)24-22(14-19)23(27)15-20(28-24)11-10-17-7-3-6-16-5-1-2-9-21(16)17;;/h1-3,5-7,9,13-15H,4,8,10-12,26H2;2*1H
Standard InChI Key: OXAYATABWMSJDD-UHFFFAOYSA-N
Associated Targets(Human)
Somatostatin receptor 4 1125 Activities
Somatostatin receptor 2 1526 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 391.90 | Molecular Weight (Monoisotopic): 391.1339 | AlogP: 5.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.23 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.85 | CX LogP: 5.42 | CX LogD: 3.08 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: 0.16 |
References
| 1. Fridén-Saxin M, Seifert T, Malo M, da Silva Andersson K, Pemberton N, Dyrager C, Friberg A, Dahlén K, Wallén EA, Grøtli M, Luthman K.. (2016) Chroman-4-one and chromone based somatostatin β-turn mimetics., 114 [PMID:26974375] [10.1016/j.ejmech.2016.02.046] |
Source
Source(1):