ID: ALA3913752
Chembl Id: CHEMBL3913752
PubChem CID: 46959892
Max Phase: Preclinical
Molecular Formula: C17H18N4O2S2
Molecular Weight: 374.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCN(C(=O)c1cccs1)c1nc2c(s1)CCc1c-2cnn1C
Standard InChI: InChI=1S/C17H18N4O2S2/c1-20-12-5-6-13-15(11(12)10-18-20)19-17(25-13)21(7-8-23-2)16(22)14-4-3-9-24-14/h3-4,9-10H,5-8H2,1-2H3
Standard InChI Key: HKAFUFLDYFYSME-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: 374.49 | Molecular Weight (Monoisotopic): 374.0871 | AlogP: 3.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.00 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -2.68 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
