ID: ALA4448191
Chembl Id: CHEMBL4448191
PubChem CID: 3760997
Max Phase: Preclinical
Molecular Formula: C17H19N5O2S
Molecular Weight: 357.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCSc1ncccc1C(=O)Nc1cnn(Cc2c(C)noc2C)c1
Standard InChI: InChI=1S/C17H19N5O2S/c1-4-25-17-14(6-5-7-18-17)16(23)20-13-8-19-22(9-13)10-15-11(2)21-24-12(15)3/h5-9H,4,10H2,1-3H3,(H,20,23)
Standard InChI Key: QPTWIKACJBVUGP-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: Unknown | 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: 357.44 | Molecular Weight (Monoisotopic): 357.1259 | AlogP: 3.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.59 | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -2.89 |
| 1. Fotsing JR, Darmohusodo V, Patron AP, Ching BW, Brady T, Arellano M, Chen Q, Davis TJ, Liu H, Servant G, Zhang L, Williams M, Saganich M, Ditschun T, Tachdjian C, Karanewsky DS.. (2020) Discovery and Development of S6821 and S7958 as Potent TAS2R8 Antagonists., 63 (9): [PMID:32330040] [10.1021/acs.jmedchem.0c00388] |
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