ID: ALA1160044
Chembl Id: CHEMBL1160044
PubChem CID: 5205519
Max Phase: Preclinical
Molecular Formula: C14H14O3S
Molecular Weight: 262.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(O)c1ccc2c3c(ccc2c1)CCCC3
Standard InChI: InChI=1S/C14H14O3S/c15-18(16,17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h5-9H,1-4H2,(H,15,16,17)
Standard InChI Key: GIXYCEHBYKDPSH-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: 262.33 | Molecular Weight (Monoisotopic): 262.0664 | AlogP: 2.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.54 | CX Basic pKa: ┄ | CX LogP: 3.60 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: -0.34 |
| 1. Sarmiento M, Wu L, Keng YF, Song L, Luo Z, Huang Z, Wu GZ, Yuan AK, Zhang ZY.. (2000) Structure-based discovery of small molecule inhibitors targeted to protein tyrosine phosphatase 1B., 43 (2): [PMID:10649970] [10.1021/jm990329z] |
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