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ID: ALA4175319
Max Phase: Preclinical
Molecular Formula: C20H28N4
Molecular Weight: 324.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCN(Cc1ccccn1)C[C@H]1Cc2ccccc2CN1
Standard InChI: InChI=1S/C20H28N4/c21-10-4-6-12-24(15-19-9-3-5-11-22-19)16-20-13-17-7-1-2-8-18(17)14-23-20/h1-3,5,7-9,11,20,23H,4,6,10,12-16,21H2/t20-/m1/s1
Standard InChI Key: BRURFSSWVNTAEK-HXUWFJFHSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor 1128 Activities
C-X-C chemokine receptor type 4 3338 Activities
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Cytochrome P450 2D6 33882 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: 324.47 | Molecular Weight (Monoisotopic): 324.2314 | AlogP: 2.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 54.18 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.22 | CX LogP: 2.02 | CX LogD: -2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -0.65 |
References
| 1. Wilson RJ, Jecs E, Miller EJ, Nguyen HH, Tahirovic YA, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Paiva AA, Schroeder GM, Wilson LJ, Liotta DC.. (2018) Synthesis and SAR of 1,2,3,4-Tetrahydroisoquinoline-Based CXCR4 Antagonists., 9 (1): [PMID:29348805] [10.1021/acsmedchemlett.7b00381] |
Source
Source(1):