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ID: ALA1083554
Max Phase: Preclinical
Molecular Formula: C74H74F60N10P10
Molecular Weight: 1103.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](-c6cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
Standard InChI: InChI=1S/C74H74N10.10F6P/c1-5-75-29-9-63(10-30-75)67-17-37-79(38-18-67)55-59-49-60(56-80-39-19-68(20-40-80)64-11-31-76(6-2)32-12-64)52-73(51-59)83-45-25-71(26-46-83)72-27-47-84(48-28-72)74-53-61(57-81-41-21-69(22-42-81)65-13-33-77(7-3)34-14-65)50-62(54-74)58-82-43-23-70(24-44-82)66-15-35-78(8-4)36-16-66;10*1-7(2,3,4,5)6/h9-54H,5-8,55-58H2,1-4H3;;;;;;;;;;/q+10;10*-1
Standard InChI Key: KXECIWFKZNUDQO-UHFFFAOYSA-N
Associated Targets(Human)
MT4 (17854 Activities)
PBMC (10003 Activities)
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E6SM (1586 Activities)
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HeLa (62764 Activities)
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CXCR5 Tchem C-X-C chemokine receptor type 5 (187 Activities)
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CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
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Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 Activities)
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Human immunodeficiency virus 2 (5592 Activities)
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Simian immunodeficiency virus (338 Activities)
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Human alphaherpesvirus 1 (11089 Activities)
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Human alphaherpesvirus 2 (4932 Activities)
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Vaccinia virus (4609 Activities)
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Vesicular stomatitis virus (4460 Activities)
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Respiratory syncytial virus (3434 Activities)
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Human respirovirus 3 (1674 Activities)
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Reovirus sp. (323 Activities)
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Sindbis virus (1599 Activities)
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Punta Toro virus (1491 Activities)
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Vero (26788 Activities)
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Human immunodeficiency virus (3636 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: 1103.48 | Molecular Weight (Monoisotopic): 1102.6043 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Asaftei S, De Clercq E.. (2010) "Viologen" dendrimers as antiviral agents: the effect of charge number and distance., 53 (9): [PMID:20377249] [10.1021/jm100093p] |
| 2. Asaftei S, Huskens D, Schols D.. (2012) HIV-1 X4 activities of polycationic "viologen" based dendrimers by interaction with the chemokine receptor CXCR4: study of structure-activity relationship., 55 (23): [PMID:23157587] [10.1021/jm301337y] |
Source
Source(1):