ID: ALA3235195
Chembl Id: CHEMBL3235195
PubChem CID: 90670678
Max Phase: Preclinical
Molecular Formula: C15H10ClNO2S
Molecular Weight: 303.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccc(Cl)cc1)Oc1nc2ccccc2s1
Standard InChI: InChI=1S/C15H10ClNO2S/c16-11-7-5-10(6-8-11)9-14(18)19-15-17-12-3-1-2-4-13(12)20-15/h1-8H,9H2
Standard InChI Key: HTEQTUAJLDZIJY-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 |
|---|
| Molecular Weight: 303.77 | Molecular Weight (Monoisotopic): 303.0121 | AlogP: 4.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.19 | 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: | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.55 |
| 1. Salado IG, Redondo M, Bello ML, Perez C, Liachko NF, Kraemer BC, Miguel L, Lecourtois M, Gil C, Martinez A, Perez DI.. (2014) Protein kinase CK-1 inhibitors as new potential drugs for amyotrophic lateral sclerosis., 57 (6): [PMID:24592867] [10.1021/jm500065f] |
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