| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2347632
Max Phase: Preclinical
Molecular Formula: C43H50N10
Molecular Weight: 706.94
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Spermine tris-1-NapG
Synonyms from Alternative Forms(1):
Canonical SMILES: N=C(NCCCNCCCCN(CCCNC(=N)Nc1cccc2ccccc12)C(=N)Nc1cccc2ccccc12)Nc1cccc2ccccc12
Standard InChI: InChI=1S/C43H50N10/c44-41(50-38-23-9-17-32-14-1-4-20-35(32)38)48-28-12-27-47-26-7-8-30-53(43(46)52-40-25-11-19-34-16-3-6-22-37(34)40)31-13-29-49-42(45)51-39-24-10-18-33-15-2-5-21-36(33)39/h1-6,9-11,14-25,47H,7-8,12-13,26-31H2,(H2,46,52)(H3,44,48,50)(H3,45,49,51)
Standard InChI Key: WXEORFAZCKQUIT-UHFFFAOYSA-N
Associated Targets(Human)
CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
CD4 Tclin T-cell surface antigen CD4 (114 Activities)
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H9 (1832 Activities)
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MDA-MB-231 (73002 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: 706.94 | Molecular Weight (Monoisotopic): 706.4220 | AlogP: 8.22 | #Rotatable Bonds: 16 |
| Polar Surface Area: 146.97 | Molecular Species: BASE | HBA: 4 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 10.54 | CX LogP: 6.89 | CX LogD: -1.91 |
| Aromatic Rings: 6 | Heavy Atoms: 53 | QED Weighted: 0.03 | Np Likeness Score: -0.29 |
References
| 1. Wilkinson RA, Pincus SH, Song K, Shepard JB, Weaver AJ, Labib ME, Teintze M.. (2013) Improved guanide compounds which bind the CXCR4 co-receptor and inhibit HIV-1 infection., 23 (7): [PMID:23434419] [10.1016/j.bmcl.2013.01.107] |
Source
Source(1):