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ID: ALA3627794
Max Phase: Preclinical
Molecular Formula: C25H35N5O
Molecular Weight: 421.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCN(C[C@@H]1CN(C(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
Standard InChI: InChI=1S/C25H35N5O/c26-13-4-5-16-29(23-12-6-10-20-11-7-14-28-24(20)23)18-22-19-30(17-15-27-22)25(31)21-8-2-1-3-9-21/h1-3,7-9,11,14,22-23,27H,4-6,10,12-13,15-19,26H2/t22-,23+/m1/s1
Standard InChI Key: JJZSEBXEANIJCP-PKTZIBPZSA-N
Associated Targets(Human)
CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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KCNH2 Tclin HERG (29587 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: 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: 421.59 | Molecular Weight (Monoisotopic): 421.2842 | AlogP: 2.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.49 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 2.32 | CX LogD: -1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -0.74 |
References
| 1. Zhao H, Prosser AR, Liotta DC, Wilson LJ.. (2015) Discovery of novel N-aryl piperazine CXCR4 antagonists., 25 (21): [PMID:25935642] [10.1016/j.bmcl.2015.04.036] |
Source
Source(1):