ID: ALA3600958
Chembl Id: CHEMBL3600958
PubChem CID: 59405052
Max Phase: Preclinical
Molecular Formula: C11H13ClF3N3S
Molecular Weight: 311.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nc(Cl)c(C(F)(F)F)c(NC2CCCC2)n1
Standard InChI: InChI=1S/C11H13ClF3N3S/c1-19-10-17-8(12)7(11(13,14)15)9(18-10)16-6-4-2-3-5-6/h6H,2-5H2,1H3,(H,16,17,18)
Standard InChI Key: OKFPPYRGJXTXJN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 311.76 | Molecular Weight (Monoisotopic): 311.0471 | AlogP: 4.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.55 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.51 | Np Likeness Score: -1.46 |
| 1. Brown KM, Roy KK, Hockerman GH, Doerksen RJ, Colby DA.. (2015) Activation of the γ-Aminobutyric Acid Type B (GABA(B)) Receptor by Agonists and Positive Allosteric Modulators., 58 (16): [PMID:25856547] [10.1021/jm5018913] |
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