| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4468233
Max Phase: Preclinical
Molecular Formula: C21H23N5
Molecular Weight: 345.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCc1nnc(Cc2c[nH]c3ccccc23)n1Cc1ccccc1
Standard InChI: InChI=1S/C21H23N5/c22-12-6-11-20-24-25-21(26(20)15-16-7-2-1-3-8-16)13-17-14-23-19-10-5-4-9-18(17)19/h1-5,7-10,14,23H,6,11-13,15,22H2
Standard InChI Key: SHKMSVJEFBTDPS-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: 345.45 | Molecular Weight (Monoisotopic): 345.1953 | AlogP: 3.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.52 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.04 | CX LogP: 2.62 | CX LogD: 0.13 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -0.82 |
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):