ID: ALA3977238
Chembl Id: CHEMBL3977238
PubChem CID: 2335503
Max Phase: Preclinical
Molecular Formula: C20H15N5O2S
Molecular Weight: 389.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCn1c(NS(=O)(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
Standard InChI: InChI=1S/C20H15N5O2S/c1-2-12-25-19(24-28(26,27)14-8-4-3-5-9-14)15(13-21)18-20(25)23-17-11-7-6-10-16(17)22-18/h2-11,24H,1,12H2
Standard InChI Key: FESFSIJRTMDEFH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 389.44 | Molecular Weight (Monoisotopic): 389.0946 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| 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: 5.29 | CX Basic pKa: 0.18 | CX LogP: 3.54 | CX LogD: 2.62 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -1.57 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
