ID: ALA3954473
Chembl Id: CHEMBL3954473
PubChem CID: 46959945
Max Phase: Preclinical
Molecular Formula: C19H18N4O3S
Molecular Weight: 382.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(s1)CCc1c-2cnn1C
Standard InChI: InChI=1S/C19H18N4O3S/c1-22(18(24)11-3-5-14-15(9-11)26-8-7-25-14)19-21-17-12-10-20-23(2)13(12)4-6-16(17)27-19/h3,5,9-10H,4,6-8H2,1-2H3
Standard InChI Key: KJEGZQWRSUZNHE-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: 382.45 | Molecular Weight (Monoisotopic): 382.1100 | AlogP: 2.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.00 | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.94 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
