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ID: ALA3627859
Max Phase: Preclinical
Molecular Formula: C24H35N5O2S
Molecular Weight: 457.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCN(C[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
Standard InChI: InChI=1S/C24H35N5O2S/c25-13-4-5-16-28(23-12-6-8-20-9-7-14-27-24(20)23)18-21-19-29(17-15-26-21)32(30,31)22-10-2-1-3-11-22/h1-3,7,9-11,14,21,23,26H,4-6,8,12-13,15-19,25H2/t21-,23+/m1/s1
Standard InChI Key: UAQQVOLUJKQMGC-GGAORHGYSA-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: 457.64 | Molecular Weight (Monoisotopic): 457.2511 | AlogP: 2.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.56 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 2.08 | CX LogD: -1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -0.97 |
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):