| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3970649
Max Phase: Preclinical
Molecular Formula: C18H17N3O
Molecular Weight: 291.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C/C(C)=N/c1ccc(-c2nc3ccccc3[nH]2)cc1
Standard InChI: InChI=1S/C18H17N3O/c1-12(11-13(2)22)19-15-9-7-14(8-10-15)18-20-16-5-3-4-6-17(16)21-18/h3-10H,11H2,1-2H3,(H,20,21)/b19-12+
Standard InChI Key: ROEYDCZJESEUBH-XDHOZWIPSA-N
Associated Targets(non-human)
Glycogen phosphorylase, muscle form 1331 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 291.35 | Molecular Weight (Monoisotopic): 291.1372 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.11 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 5.36 | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.81 |
References
| 1. Galal SA, Khattab M, Andreadaki F, Chrysina ED, Praly JP, Ragab FAF, El Diwani HI.. (2016) Synthesis of (benzimidazol-2-yl)aniline derivatives as glycogen phosphorylase inhibitors., 24 (21): [PMID:27624527] [10.1016/j.bmc.2016.08.069] |
Source
Source(1):