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ID: ALA2011441
Max Phase: Preclinical
Molecular Formula: C9H7BrClN3O3S2
Molecular Weight: 384.66
Molecule Type: Small molecule
Associated Items:
Representations
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
Associated Targets(Human)
CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)
Hepatocyte (2737 Activities)
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CCR4 Tclin C-C chemokine receptor type 4 (2819 Activities)
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CXCR1 Tchem Interleukin-8 receptor A (2256 Activities)
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CXCR2 Tchem Interleukin-8 receptor B (3491 Activities)
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CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)
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CCR2 Tchem C-C chemokine receptor type 2 (5628 Activities)
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CCR7 Tchem C-C chemokine receptor type 7 (36 Activities)
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CCR8 Tchem C-C chemokine receptor type 8 (339 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Mus musculus (284745 Activities)
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Ccr4 C-C chemokine receptor type 4 (52 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| 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: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| 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 |
References
| 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] |
Source
Source(2):