ID: ALA1570732
Max Phase: Preclinical
Molecular Formula: C11H8Cl2N4O2S
Molecular Weight: 331.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nc(-c2ccc([N+](=O)[O-])cc2)nc(C(Cl)Cl)n1
Standard InChI: InChI=1S/C11H8Cl2N4O2S/c1-20-11-15-9(14-10(16-11)8(12)13)6-2-4-7(5-3-6)17(18)19/h2-5,8H,1H3
Standard InChI Key: SLSBTJGHGLHZFG-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 331.18 | Molecular Weight (Monoisotopic): 329.9745 | AlogP: 3.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.37 | Np Likeness Score: -1.63 |
| 1. PubChem BioAssay data set, |
Source(1):
