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ID: ALA2322875
Max Phase: Preclinical
Molecular Formula: C18H19Cl2F3N4O2
Molecular Weight: 451.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
Standard InChI: InChI=1S/C18H19Cl2F3N4O2/c1-11-16(20)17(18(21,22)23)24-27(11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h3-4,9H,5-8,10H2,1-2H3
Standard InChI Key: PTHJVFQTMJMDKU-UHFFFAOYSA-N
Associated Targets(Human)
ACKR1 Tbio Duffy antigen/chemokine receptor (3 Activities)
CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)
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ACKR3 Tchem C-X-C chemokine receptor type 7 (1102 Activities)
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CXCR6 Tchem C-X-C chemokine receptor type 6 (264 Activities)
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CXCR5 Tchem C-X-C chemokine receptor type 5 (187 Activities)
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CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
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CXCR3 Tchem C-X-C chemokine receptor type 3 (2736 Activities)
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CXCR2 Tchem Interleukin-8 receptor B (3491 Activities)
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CXCR1 Tchem Interleukin-8 receptor A (2256 Activities)
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CCRL2 Tchem C-C chemokine receptor-like 2 (177 Activities)
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CCR10 Tchem C-C chemokine receptor type 10 (178 Activities)
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CCR9 Tchem C-C chemokine receptor type 9 (785 Activities)
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CCR8 Tchem C-C chemokine receptor type 8 (339 Activities)
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CCR7 Tchem C-C chemokine receptor type 7 (36 Activities)
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CCR6 Tchem C-C chemokine receptor type 6 (388 Activities)
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CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)
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CCR4 Tclin C-C chemokine receptor type 4 (2819 Activities)
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CCR3 Tchem C-C chemokine receptor type 3 (1666 Activities)
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CCR2 Tchem C-C chemokine receptor type 2 (5628 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)
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Associated Targets(non-human)
ORF74 G protein-coupled receptor (3 Activities)
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Salmonella typhimurium (15756 Activities)
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Rattus norvegicus (775804 Activities)
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Canis familiaris (36305 Activities)
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Ccr1 C-C chemokine receptor type 1 (74 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: 451.28 | Molecular Weight (Monoisotopic): 450.0837 | AlogP: 3.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.86 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -2.07 |
References
| 1. Pennell AM, Aggen JB, Sen S, Chen W, Xu Y, Sullivan E, Li L, Greenman K, Charvat T, Hansen D, Dairaghi DJ, Wright JJ, Zhang P.. (2013) 1-(4-Phenylpiperazin-1-yl)-2-(1H-pyrazol-1-yl)ethanones as novel CCR1 antagonists., 23 (5): [PMID:23374868] [10.1016/j.bmcl.2013.01.005] |
Source
Source(1):