ID: ALA3957925
Chembl Id: CHEMBL3957925
PubChem CID: 1921613
Max Phase: Preclinical
Molecular Formula: C22H21N5O2S
Molecular Weight: 419.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(C#N)c2nc3ccccc3nc21
Standard InChI: InChI=1S/C22H21N5O2S/c1-3-4-13-27-21(26-30(28,29)16-11-9-15(2)10-12-16)17(14-23)20-22(27)25-19-8-6-5-7-18(19)24-20/h5-12,26H,3-4,13H2,1-2H3
Standard InChI Key: OYIYQKZDDUCNOB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 419.51 | Molecular Weight (Monoisotopic): 419.1416 | AlogP: 4.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.67 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.35 | CX Basic pKa: ┄ | CX LogP: 4.65 | CX LogD: 3.73 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.59 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
