| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4446777
Max Phase: Preclinical
Molecular Formula: C23H23Cl2N5
Molecular Weight: 440.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1ccc(Cn2c(Cc3c[nH]c4ccccc34)nnc2C2CCNCC2)cc1Cl
Standard InChI: InChI=1S/C23H23Cl2N5/c24-19-6-5-15(11-20(19)25)14-30-22(28-29-23(30)16-7-9-26-10-8-16)12-17-13-27-21-4-2-1-3-18(17)21/h1-6,11,13,16,26-27H,7-10,12,14H2
Standard InChI Key: HGHPISVBVTYARQ-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: 440.38 | Molecular Weight (Monoisotopic): 439.1331 | AlogP: 5.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.53 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 4.33 | CX LogD: 1.85 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.26 |
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):