| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4534401
Max Phase: Preclinical
Molecular Formula: C24H24N6
Molecular Weight: 396.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(Cn2c(CCc3c[nH]cn3)nnc2CCc2c[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C24H24N6/c1-2-6-18(7-3-1)16-30-23(28-29-24(30)13-11-20-15-25-17-27-20)12-10-19-14-26-22-9-5-4-8-21(19)22/h1-9,14-15,17,26H,10-13,16H2,(H,25,27)
Standard InChI Key: CEWYQXOSZCKHKH-UHFFFAOYSA-N
Associated Targets(Human)
Somatostatin receptor 4 1125 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 396.50 | Molecular Weight (Monoisotopic): 396.2062 | AlogP: 4.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.73 | CX LogP: 3.50 | CX LogD: 3.43 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -0.76 |
References
| 1. Daryaei I, Sandoval K, Witt K, Kontoyianni M, Michael Crider A.. (2018) Discovery of a 3,4,5-trisubstituted-1,2,4-triazole agonist with high affinity and selectivity at the somatostatin subtype-4 (sst4) receptor., 9 (12): [PMID:30746066] [10.1039/C8MD00388B] |
Source
Source(1):