| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4546917
Max Phase: Preclinical
Molecular Formula: C23H22N6
Molecular Weight: 382.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(Cn2c(CCc3c[nH]cn3)nnc2Cc2c[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C23H22N6/c1-2-6-17(7-3-1)15-29-22(11-10-19-14-24-16-26-19)27-28-23(29)12-18-13-25-21-9-5-4-8-20(18)21/h1-9,13-14,16,25H,10-12,15H2,(H,24,26)
Standard InChI Key: YDWPFEGWZFUEEB-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: 382.47 | Molecular Weight (Monoisotopic): 382.1906 | AlogP: 3.91 | #Rotatable Bonds: 7 |
| 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: 3.06 | CX LogD: 2.98 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.89 |
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):