ID: ALA1701478
Chembl Id: CHEMBL1701478
PubChem CID: 1510380
Max Phase: Preclinical
Molecular Formula: C15H12FNOS
Molecular Weight: 273.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(-n2sc3cc(F)ccc3c2=O)c1C
Standard InChI: InChI=1S/C15H12FNOS/c1-9-4-3-5-13(10(9)2)17-15(18)12-7-6-11(16)8-14(12)19-17/h3-8H,1-2H3
Standard InChI Key: NYUGHYQZPZKFGJ-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: 273.33 | Molecular Weight (Monoisotopic): 273.0624 | AlogP: 3.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 22.00 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: -1.36 |
| 1. PubChem BioAssay data set, |
| 2. 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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