| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2179462
Max Phase: Preclinical
Molecular Formula: C138H138F108N18P18
Molecular Weight: 2048.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](Cc6cc(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)c9)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](Cc9cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)cc(C[n+]%10ccc(-c%11cc[n+](CC)cc%11)cc%10)c9)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.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/C138H138N18.18F6P/c1-7-139-49-13-121(14-50-139)127-25-61-145(62-26-127)97-109-85-110(98-146-63-27-128(28-64-146)122-15-51-140(8-2)52-16-122)89-115(88-109)103-151-73-37-133(38-74-151)136-43-79-154(80-44-136)106-118-94-119(107-155-81-45-137(46-82-155)134-39-75-152(76-40-134)104-116-90-111(99-147-65-29-129(30-66-147)123-17-53-141(9-3)54-18-123)86-112(91-116)100-148-67-31-130(32-68-148)124-19-55-142(10-4)56-20-124)96-120(95-118)108-156-83-47-138(48-84-156)135-41-77-153(78-42-135)105-117-92-113(101-149-69-33-131(34-70-149)125-21-57-143(11-5)58-22-125)87-114(93-117)102-150-71-35-132(36-72-150)126-23-59-144(12-6)60-24-126;18*1-7(2,3,4,5)6/h13-96H,7-12,97-108H2,1-6H3;;;;;;;;;;;;;;;;;;/q+18;18*-1
Standard InChI Key: HKKBKEZSOOICKU-UHFFFAOYSA-N
Associated Targets(Human)
CXCR5 Tchem C-X-C chemokine receptor type 5 (187 Activities)
CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PBMC (10003 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MT4 (17854 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 2048.75 | Molecular Weight (Monoisotopic): 2047.1253 | 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, 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):