| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197482
Max Phase: Preclinical
Molecular Formula: C24H21FN6O
Molecular Weight: 428.47
Associated Items:
Representations
Canonical SMILES: CO[C@H]1CN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C[C@H]1N
Standard InChI: InChI=1S/C24H21FN6O/c1-32-21-13-31(12-19(21)27)23-16(15-5-2-4-14(8-15)9-26)10-28-11-17(23)24-29-20-7-3-6-18(25)22(20)30-24/h2-8,10-11,19,21H,12-13,27H2,1H3,(H,29,30)/t19-,21+/m1/s1
Standard InChI Key: OLWDHUBPSHBMFQ-CTNGQTDRSA-N
Associated Targets(Human)
Somatostatin receptor 5 1477 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 428.47 | Molecular Weight (Monoisotopic): 428.1761 | AlogP: 3.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.85 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.95 | CX Basic pKa: 9.16 | CX LogP: 2.82 | CX LogD: 0.89 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -0.80 |
References
| 1. Zhao J, Wang S, Hee Kim S, Han S, Rico-Bautista E, Sturchler E, Nguyen J, Tan H, Staley C, Karin Kusnetzow A, Betz SF, Johns M, Goulet L, Luo R, Fowler M, Athanacio J, Markison S, Scott Struthers R, Zhu Y.. (2022) Discovery of 4-(3-aminopyrrolidinyl)-3-aryl-5-(benzimidazol-2-yl)-pyridines as potent and selective SST5 agonists for the treatment of congenital hyperinsulinism., 71 [PMID:35605837] [10.1016/j.bmcl.2022.128807] |
Source
Source(1):