ID: ALA3921213
Chembl Id: CHEMBL3921213
PubChem CID: 46960000
Max Phase: Preclinical
Molecular Formula: C16H20N4O2S
Molecular Weight: 332.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(C(=O)C1CCCO1)c1nc2c(s1)CCc1c-2cnn1C
Standard InChI: InChI=1S/C16H20N4O2S/c1-3-20(15(21)12-5-4-8-22-12)16-18-14-10-9-17-19(2)11(10)6-7-13(14)23-16/h9,12H,3-8H2,1-2H3
Standard InChI Key: FUFLIWPLLKZJOT-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: 332.43 | Molecular Weight (Monoisotopic): 332.1307 | AlogP: 2.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.00 | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -1.99 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
