ID: ALA3932842
Chembl Id: CHEMBL3932842
PubChem CID: 46959968
Max Phase: Preclinical
Molecular Formula: C19H18N6O2S
Molecular Weight: 394.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C(=O)c1ccc(Cn2cccn2)o1)c1nc2c(s1)CCc1c-2cnn1C
Standard InChI: InChI=1S/C19H18N6O2S/c1-23(18(26)15-6-4-12(27-15)11-25-9-3-8-20-25)19-22-17-13-10-21-24(2)14(13)5-7-16(17)28-19/h3-4,6,8-10H,5,7,11H2,1-2H3
Standard InChI Key: AVGIBUDWCROCLM-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: 394.46 | Molecular Weight (Monoisotopic): 394.1212 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.30 | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -2.58 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
