ID: ALA396545
Chembl Id: CHEMBL396545
PubChem CID: 44427014
Max Phase: Preclinical
Molecular Formula: C23H29F4N3O
Molecular Weight: 439.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)[C@@H]1C2
Standard InChI: InChI=1S/C23H29F4N3O/c1-22(2)15-4-3-14(20(22)11-15)13-30-7-5-18(6-8-30)28-21(31)29-19-10-16(23(25,26)27)9-17(24)12-19/h3,9-10,12,15,18,20H,4-8,11,13H2,1-2H3,(H2,28,29,31)/t15-,20-/m0/s1
Standard InChI Key: UUKPEFZKFTUGFE-YWZLYKJASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 439.50 | Molecular Weight (Monoisotopic): 439.2247 | AlogP: 5.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.37 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 9.00 | CX LogP: 4.19 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -0.89 |
| 1. Allen DR, Bolt A, Chapman GA, Knight RL, Meissner JW, Owen DA, Watson RJ.. (2007) Identification and structure-activity relationships of 1-aryl-3-piperidin-4-yl-urea derivatives as CXCR3 receptor antagonists., 17 (3): [PMID:17097877] [10.1016/j.bmcl.2006.10.088] |
| 2. Watson RJ, Allen DR, Birch HL, Chapman GA, Hannah DR, Knight RL, Meissner JW, Owen DA, Thomas EJ.. (2007) Development of CXCR3 antagonists. Part 2: Identification of 2-amino(4-piperidinyl)azoles as potent CXCR3 antagonists., 17 (24): [PMID:17964154] [10.1016/j.bmcl.2007.10.029] |
| 3. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
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