ID: ALA1706034
Chembl Id: CHEMBL1706034
PubChem CID: 1519965
Max Phase: Preclinical
Molecular Formula: C14H10FNO2S
Molecular Weight: 275.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-n2sc3cc(F)ccc3c2=O)cc1
Standard InChI: InChI=1S/C14H10FNO2S/c1-18-11-5-3-10(4-6-11)16-14(17)12-7-2-9(15)8-13(12)19-16/h2-8H,1H3
Standard InChI Key: KXNYFAVLOBTYIB-UHFFFAOYSA-N
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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: 275.30 | Molecular Weight (Monoisotopic): 275.0416 | AlogP: 3.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -1.27 |
| 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. Jorgensen WL, Trofimov A, Du X, Hare AA, Leng L, Bucala R.. (2011) Benzisothiazolones as modulators of macrophage migration inhibitory factor., 21 (15): [PMID:21719283] [10.1016/j.bmcl.2011.05.127] |
| 4. 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] |
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