ID: ALA461642
Chembl Id: CHEMBL461642
Cas Number: 31736-46-6
PubChem CID: 272925
Max Phase: Preclinical
Molecular Formula: C18H18N4S2
Molecular Weight: 354.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(SCc2ccccc2)c(N)c(SCc2ccccc2)n1
Standard InChI: InChI=1S/C18H18N4S2/c19-15-16(23-11-13-7-3-1-4-8-13)21-18(20)22-17(15)24-12-14-9-5-2-6-10-14/h1-10H,11-12,19H2,(H2,20,21,22)
Standard InChI Key: LHYPPLIXVIDZDS-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: 354.50 | Molecular Weight (Monoisotopic): 354.0973 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.89 | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -0.78 |
| 1. Cho Y, Ioerger TR, Sacchettini JC.. (2008) Discovery of novel nitrobenzothiazole inhibitors for Mycobacterium tuberculosis ATP phosphoribosyl transferase (HisG) through virtual screening., 51 (19): [PMID:18778048] [10.1021/jm800328v] |
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