ID: ALA2011441
Chembl Id: CHEMBL2011441
Cas Number: 548792-80-9
PubChem CID: 10215932
Max Phase: Preclinical
Molecular Formula: C9H7BrClN3O3S2
Molecular Weight: 384.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
Standard InChI: InChI=1S/C9H7BrClN3O3S2/c1-17-9-8(12-4-5(10)13-9)14-19(15,16)7-3-2-6(11)18-7/h2-4H,1H3,(H,12,14)
Standard InChI Key: TZYSLHTWOJFPSJ-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: 384.66 | Molecular Weight (Monoisotopic): 382.8801 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.18 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.22 | CX Basic pKa: ┄ | CX LogP: 2.75 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -2.27 |
| 1. Navratilova I, Besnard J, Hopkins AL.. (2011) Screening for GPCR Ligands Using Surface Plasmon Resonance., 2 (7): [PMID:21765967] [10.1021/ml2000017] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 3. Kindon N, Andrews G, Baxter A, Cheshire D, Hemsley P, Johnson T, Liu YZ, McGinnity D, McHale M, Mete A, Reuberson J, Roberts B, Steele J, Teobald B, Unitt J, Vaughan D, Walters I, Stocks MJ.. (2017) Discovery of AZD-2098 and AZD-1678, Two Potent and Bioavailable CCR4 Receptor Antagonists., 8 (9): [PMID:28947948] [10.1021/acsmedchemlett.7b00315] |
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