ID: ALA4172635
Chembl Id: CHEMBL4172635
Cas Number: 942137-41-9
PubChem CID: 23585443
Max Phase: Preclinical
Molecular Formula: C11H8Cl2FN3O3S
Molecular Weight: 352.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nc(F)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
Standard InChI: InChI=1S/C11H8Cl2FN3O3S/c1-20-11-10(15-5-8(14)16-11)17-21(18,19)7-4-2-3-6(12)9(7)13/h2-5H,1H3,(H,15,17)
Standard InChI Key: NWSUDJQTTGDPIR-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: 352.17 | Molecular Weight (Monoisotopic): 350.9647 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.18 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.47 | CX Basic pKa: ┄ | CX LogP: 2.80 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -2.00 |
| 1. 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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