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ID: ALA4858136
Max Phase: Preclinical
Molecular Formula: C25H36N6
Molecular Weight: 420.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(Nc2cccc3c2C[C@@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
Standard InChI: InChI=1S/C25H36N6/c1-29-12-14-31(15-13-29)28-23-9-3-7-20-17-27-21(16-22(20)23)18-30(2)24-10-4-6-19-8-5-11-26-25(19)24/h3,5,7-9,11,21,24,27-28H,4,6,10,12-18H2,1-2H3/t21-,24-/m0/s1
Standard InChI Key: SVWVXBQDFIMNCL-URXFXBBRSA-N
Associated Targets(Human)
CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 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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KCNH2 Tclin HERG (29587 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: 420.61 | Molecular Weight (Monoisotopic): 420.3001 | AlogP: 2.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.67 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.81 | CX LogP: 2.78 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.78 | Np Likeness Score: -0.59 |
References
| 1. Nguyen HH, Tahirovic YA, Truax VM, Wilson RJ, Jecs E, Miller EJ, Kim MB, Akins NS, Xu L, Jiang Y, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.. (2021) Amino-Heterocycle Tetrahydroisoquinoline CXCR4 Antagonists with Improved ADME Profiles via Late-Stage Buchwald Couplings., 12 (10.0): [PMID:34676043] [10.1021/acsmedchemlett.1c00449] |
Source
Source(1):