ID: ALA4281235
Chembl Id: CHEMBL4281235
PubChem CID: 145980821
Max Phase: Preclinical
Molecular Formula: C19H21N3OS
Molecular Weight: 339.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc(Cc2csc(COCc3ccccc3)c2C)c(N)n1
Standard InChI: InChI=1S/C19H21N3OS/c1-13-17(8-16-9-21-14(2)22-19(16)20)12-24-18(13)11-23-10-15-6-4-3-5-7-15/h3-7,9,12H,8,10-11H2,1-2H3,(H2,20,21,22)
Standard InChI Key: HFXBQAJFRCAHOX-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: 339.46 | Molecular Weight (Monoisotopic): 339.1405 | AlogP: 4.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.18 | CX LogP: 4.43 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -0.66 |
| 1. Swier LJYM, Monjas L, Reeßing F, Oudshoorn RC, Aisyah, Primke T, Bakker MM, van Olst E, Ritschel T, Faustino I, Marrink SJ, Hirsch AKH, Slotboom DJ.. (2017) Insight into the complete substrate-binding pocket of ThiT by chemical and genetic mutations., 8 (5): [PMID:30108823] [10.1039/C7MD00079K] |
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