ID: ALA3577061
Chembl Id: CHEMBL3577061
PubChem CID: 122177439
Max Phase: Preclinical
Molecular Formula: C10H8N2O2S
Molecular Weight: 220.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccccc1-c1nc(=O)c(O)cs1
Standard InChI: InChI=1S/C10H8N2O2S/c11-7-4-2-1-3-6(7)10-12-9(14)8(13)5-15-10/h1-5,13H,11H2
Standard InChI Key: DHNJTCGKKGTBFJ-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: Yes | 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: 220.25 | Molecular Weight (Monoisotopic): 220.0306 | AlogP: 1.46 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.32 | CX Basic pKa: 2.34 | CX LogP: 0.91 | CX LogD: 0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: -0.71 |
| 1. Fu P, MacMillan JB.. (2015) Thiasporines A-C, thiazine and thiazole derivatives from a marine-derived Actinomycetospora chlora., 78 (3): [PMID:25584783] [10.1021/np500929z] |
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