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ID: ALA5093818
Max Phase: Preclinical
Molecular Formula: C29H41F2N5
Molecular Weight: 497.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
Standard InChI: InChI=1S/C29H41F2N5/c1-35(25-11-13-29(30,31)14-12-25)17-2-3-18-36(27-10-4-7-22-8-5-16-33-28(22)27)21-24-19-26-23(20-34-24)9-6-15-32-26/h5-6,8-9,15-16,24-25,27,34H,2-4,7,10-14,17-21H2,1H3/t24-,27+/m1/s1
Standard InChI Key: OSKSLFQSLKWAIH-SQHAQQRYSA-N
Associated Targets(Human)
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
TZM (838 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 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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CXCR3 Tchem C-X-C chemokine receptor type 3 (2736 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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Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 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 |
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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: 497.68 | Molecular Weight (Monoisotopic): 497.3330 | AlogP: 5.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 44.29 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.72 | CX LogP: 4.07 | CX LogD: -0.29 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.49 | Np Likeness Score: -0.40 |
References
| 1. Jecs E, Tahirovic YA, Wilson RJ, Miller EJ, Kim M, Truax V, Nguyen HH, Akins NS, Saindane M, Wang T, Sum CS, Cvijic ME, Schroeder GM, Burton SL, Derdeyn CA, Xu L, Jiang Y, Wilson LJ, Liotta DC.. (2022) Synthesis and Evaluation of Novel Tetrahydronaphthyridine CXCR4 Antagonists with Improved Drug-like Profiles., 65 (5.0): [PMID:35179893] [10.1021/acs.jmedchem.1c01564] |
Source
Source(1):