ID: ALA34034
Chembl Id: CHEMBL34034
Cas Number: 422524-84-3
PubChem CID: 5190983
Max Phase: Preclinical
Molecular Formula: C15H10F2N2O2S
Molecular Weight: 320.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(-c2csc(Nc3ccc(F)cc3F)n2)cc1O
Standard InChI: InChI=1S/C15H10F2N2O2S/c16-9-2-3-11(10(17)6-9)18-15-19-12(7-22-15)8-1-4-13(20)14(21)5-8/h1-7,20-21H,(H,18,19)
Standard InChI Key: GFUKFZXSGYDXIF-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: 320.32 | Molecular Weight (Monoisotopic): 320.0431 | AlogP: 4.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.87 | CX Basic pKa: 1.52 | CX LogP: 4.47 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -1.64 |
| 1. McGovern SL, Shoichet BK.. (2003) Kinase inhibitors: not just for kinases anymore., 46 (8): [PMID:12672248] [10.1021/jm020427b] |
| 2. McGovern SL, Caselli E, Grigorieff N, Shoichet BK.. (2002) A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening., 45 (8): [PMID:11931626] [10.1021/jm010533y] |
| 3. Boehm HJ, Boehringer M, Bur D, Gmuender H, Huber W, Klaus W, Kostrewa D, Kuehne H, Luebbers T, Meunier-Keller N, Mueller F.. (2000) Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization. A promising alternative to random screening., 43 (14): [PMID:10893304] [10.1021/jm000017s] |
| 4. McGovern SL, Helfand BT, Feng B, Shoichet BK.. (2003) A specific mechanism of nonspecific inhibition., 46 (20): [PMID:13678405] [10.1021/jm030266r] |
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