ID: ALA2037354
Chembl Id: CHEMBL2037354
PubChem CID: 70683932
Max Phase: Preclinical
Molecular Formula: C17H16N2O2S
Molecular Weight: 312.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-n2sc(=O)n(Cc3cccc(C)c3)c2=O)cc1
Standard InChI: InChI=1S/C17H16N2O2S/c1-12-6-8-15(9-7-12)19-16(20)18(17(21)22-19)11-14-5-3-4-13(2)10-14/h3-10H,11H2,1-2H3
Standard InChI Key: BJERQIKZLIQVSI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 312.39 | Molecular Weight (Monoisotopic): 312.0932 | AlogP: 2.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.00 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -1.09 |
| 1. Turner EM, Blazer LL, Neubig RR, Husbands SM.. (2012) Small Molecule Inhibitors of Regulator of G Protein Signalling (RGS) Proteins., 3 (2): [PMID:22368763] [10.1021/ml200263y] |
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