ID: ALA3577741
Chembl Id: CHEMBL3577741
PubChem CID: 122177998
Max Phase: Preclinical
Molecular Formula: C18H15N3O2S
Molecular Weight: 337.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NS(=O)(=O)c2ccc3[nH]c4cnccc4c3c2)cc1
Standard InChI: InChI=1S/C18H15N3O2S/c1-12-2-4-13(5-3-12)21-24(22,23)14-6-7-17-16(10-14)15-8-9-19-11-18(15)20-17/h2-11,20-21H,1H3
Standard InChI Key: HLMADTRDMAMHFX-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 337.40 | Molecular Weight (Monoisotopic): 337.0885 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.94 | CX Basic pKa: 4.72 | CX LogP: 2.87 | CX LogD: 2.78 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -1.22 |
| 1. Gooyit M, Tricoche N, Javor S, Lustigman S, Janda KD.. (2015) Exploiting the Polypharmacology of ß-Carbolines to Disrupt O. volvulus Molting., 6 (3): [PMID:25815157] [10.1021/ml500516r] |
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