ID: ALA1568314
Max Phase: Preclinical
Molecular Formula: C18H15N3O2S
Molecular Weight: 337.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1
Standard InChI: InChI=1S/C18H15N3O2S/c1-12(22)23-15-11-7-6-10-14(15)17-19-16(20-18(21-17)24-2)13-8-4-3-5-9-13/h3-11H,1-2H3
Standard InChI Key: AQOBMOJESPQNPD-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: 337.40 | Molecular Weight (Monoisotopic): 337.0885 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.52 | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: -0.87 |
| 1. PubChem BioAssay data set, |
Source(1):
