ID: ALA5182386
Chembl Id: CHEMBL5182386
PubChem CID: 154631089
Max Phase: Preclinical
Molecular Formula: C16H10N2O2S
Molecular Weight: 294.33
Associated Items:
Canonical SMILES: O=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccsc2)n1
Standard InChI: InChI=1S/C16H10N2O2S/c19-16(20)13-7-11-10-3-1-2-4-12(10)17-15(11)14(18-13)9-5-6-21-8-9/h1-8,17H,(H,19,20)
Standard InChI Key: JFUUVEJUAOYNAP-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: | 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: 294.33 | Molecular Weight (Monoisotopic): 294.0463 | AlogP: 4.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.98 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.33 | CX Basic pKa: 5.14 | CX LogP: 2.61 | CX LogD: 0.59 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -0.75 |
| 1. Dai JK, Dan WJ, Wan JB.. (2022) Natural and synthetic β-carboline as a privileged antifungal scaffolds., 229 [PMID:34954591] [10.1016/j.ejmech.2021.114057] |
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