ID: ALA1700715
Chembl Id: CHEMBL1700715
Cas Number: 2514-31-0
PubChem CID: 22416241
Max Phase: Preclinical
Molecular Formula: C14H11NOS
Molecular Weight: 241.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(-n2sc3ccccc3c2=O)c1
Standard InChI: InChI=1S/C14H11NOS/c1-10-5-4-6-11(9-10)15-14(16)12-7-2-3-8-13(12)17-15/h2-9H,1H3
Standard InChI Key: OPKPVFLDKSVLMC-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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| 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: 241.32 | Molecular Weight (Monoisotopic): 241.0561 | AlogP: 3.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 22.00 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: -1.36 |
| 1. PubChem BioAssay data set, |
| 2. Dahl R, Bravo Y, Sharma V, Ichikawa M, Dhanya RP, Hedrick M, Brown B, Rascon J, Vicchiarelli M, Mangravita-Novo A, Yang L, Stonich D, Su Y, Smith LH, Sergienko E, Freeze HH, Cosford ND.. (2011) Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia., 54 (10): [PMID:21539312] [10.1021/jm101401a] |
| 3. Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, Millán JL, Cosford ND.. (2014) Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1., 24 (17): [PMID:25124115] [10.1016/j.bmcl.2014.07.013] |
| 4. (2021) Identification of compounds that inhibit stress granule formation and tau aggregation by targeting tia1, |
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