ID: ALA1370388
Max Phase: Preclinical
Molecular Formula: C16H13N3S
Molecular Weight: 279.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nc(-c2ccccc2)nc(-c2ccccc2)n1
Standard InChI: InChI=1S/C16H13N3S/c1-20-16-18-14(12-8-4-2-5-9-12)17-15(19-16)13-10-6-3-7-11-13/h2-11H,1H3
Standard InChI Key: KZTKYEIHHXCHCS-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: 279.37 | Molecular Weight (Monoisotopic): 279.0830 | AlogP: 3.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.14 | CX LogP: 5.84 | CX LogD: 5.84 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.05 |
| 1. PubChem BioAssay data set, |
Source(1):
