ID: ALA3922732
Chembl Id: CHEMBL3922732
PubChem CID: 46959951
Max Phase: Preclinical
Molecular Formula: C16H16N4OS2
Molecular Weight: 344.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C(=O)Cc1cccs1)c1nc2c(s1)CCc1c-2cnn1C
Standard InChI: InChI=1S/C16H16N4OS2/c1-19(14(21)8-10-4-3-7-22-10)16-18-15-11-9-17-20(2)12(11)5-6-13(15)23-16/h3-4,7,9H,5-6,8H2,1-2H3
Standard InChI Key: QYJZIBUWNLARCX-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: 344.46 | Molecular Weight (Monoisotopic): 344.0766 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.00 | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -2.66 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
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