ID: ALA3953349
Chembl Id: CHEMBL3953349
PubChem CID: 89629878
Max Phase: Preclinical
Molecular Formula: C22H30N4O3S
Molecular Weight: 430.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1CCCC(C(=O)N(CC2CCCO2)c2nc3c(s2)CCc2c-3cnn2C)C1
Standard InChI: InChI=1S/C22H30N4O3S/c1-25-18-8-9-19-20(17(18)12-23-25)24-22(30-19)26(13-16-7-4-10-29-16)21(27)14-5-3-6-15(11-14)28-2/h12,14-16H,3-11,13H2,1-2H3
Standard InChI Key: OHRYWQYFVSEUNA-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: 430.57 | Molecular Weight (Monoisotopic): 430.2039 | AlogP: 3.36 | #Rotatable Bonds: 5 |
| 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: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -1.35 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
