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ID: ALA5093947
Max Phase: Preclinical
Molecular Formula: C17H17FN2O4S
Molecular Weight: 364.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(F)cccc1NC(=O)Nc1ccc2c(c1O)S(=O)(=O)CCC2
Standard InChI: InChI=1S/C17H17FN2O4S/c1-10-12(18)5-2-6-13(10)19-17(22)20-14-8-7-11-4-3-9-25(23,24)16(11)15(14)21/h2,5-8,21H,3-4,9H2,1H3,(H2,19,20,22)
Standard InChI Key: SBTIRQPCNMRDMN-UHFFFAOYSA-N
Associated Targets(Human)
CXCR2 Tchem Interleukin-8 receptor B (3491 Activities)
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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CCR3 Tchem C-C chemokine receptor type 3 (1666 Activities)
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CCR4 Tclin C-C chemokine receptor type 4 (2819 Activities)
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CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)
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CCR6 Tchem C-C chemokine receptor type 6 (388 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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CCR9 Tchem C-C chemokine receptor type 9 (785 Activities)
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CCR10 Tchem C-C chemokine receptor type 10 (178 Activities)
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CMKLR1 Tchem G-protein coupled receptor ChemR23 (447 Activities)
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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)
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CXCR1 Tchem Interleukin-8 receptor A (2256 Activities)
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CXCR3 Tchem C-X-C chemokine receptor type 3 (2736 Activities)
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CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
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CXCR5 Tchem C-X-C chemokine receptor type 5 (187 Activities)
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CXCR6 Tchem C-X-C chemokine receptor type 6 (264 Activities)
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ACKR3 Tchem C-X-C chemokine receptor type 7 (1102 Activities)
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PANC-1 (6144 Activities)
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SW1990 (722 Activities)
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BXPC-3 (2997 Activities)
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MIA PaCa-2 (5949 Activities)
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Associated Targets(non-human)
Panc02 (118 Activities)
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Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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: 364.40 | Molecular Weight (Monoisotopic): 364.0893 | AlogP: 3.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.57 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.27 |
References
| 1. Dong Y, Fu R, Chen J, Zhang K, Ji M, Wang M, Jiang H, Ye W, Hu J, Li Y, Jin J, Chen X, Xu H.. (2021) Discovery of Benzocyclic Sulfone Derivatives as Potent CXCR2 Antagonists for Cancer Immunotherapy., 64 (22.0): [PMID:34676759] [10.1021/acs.jmedchem.1c01219] |
Source
Source(1):