| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986514
Max Phase: Preclinical
Molecular Formula: C14H7ClF2N4O4S
Molecular Weight: 400.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccsc1-c1n[nH]c(=O)o1
Standard InChI: InChI=1S/C14H7ClF2N4O4S/c15-6-4-8(17)7(16)3-5(6)11(22)19-13(23)18-9-1-2-26-10(9)12-20-21-14(24)25-12/h1-4H,(H,21,24)(H2,18,19,22,23)
Standard InChI Key: DRKKWTJMEYYBIG-UHFFFAOYSA-N
Associated Targets(Human)
Liver glycogen phosphorylase 1040 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: 400.75 | Molecular Weight (Monoisotopic): 399.9845 | AlogP: 2.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.21 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -2.02 |
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):