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CXCR4 modulator-1

CAT: 0013-GTR19187113-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187113-02Size:50 mg
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Description
CXCR4 modulator-1 (ZINC72372983) is a potent small molecule with an EC50 of 100 nM against the CXCR4 receptor. Its research applications span anti-inflammatory, anticancer, and anti-HIV studies, supported by its activity in both in vitro assays and in vivo experimental models.
CAS Number
1381178-26-2
Field of Research
Cell Biology, Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
C (CC (=O) N1CCC (NC (C (N) C2=CC=CC=C2) =O) CC1) N3C=4C (C=C3) =CC=NC4
Molecular Formula
C23H27N5O2
Molecular Weight
405.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CXCR4 modulator-1
CAS Number1381178-26-2
PubChem CID92416899
IUPAC Name(2R)-2-amino-2-phenyl-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]acetamide
Molecular FormulaC23H27N5O2
Molecular Weight405.5
XLogP1
Topological Polar Surface Area93.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity586
SMILES
C1CN(CCC1NC(=O)[C@@H](C2=CC=CC=C2)N)C(=O)CCN3C=CC4=C3C=NC=C4
InChI
InChI=1S/C23H27N5O2/c24-22(18-4-2-1-3-5-18)23(30)26-19-8-13-28(14-9-19)21(29)10-15-27-12-7-17-6-11-25-16-20(17)27/h1-7,11-12,16,19,22H,8-10,13-15,24H2,(H,26,30)/t22-/m1/s1
InChIKey
MIJYZUMPAUFKKL-JOCHJYFZSA-N
Chemical Structure
2D Structure
2D structure of CXCR4 modulator-1
CAS: 1381178-26-2
CID: 92416899
Formula: C23H27N5O2
MW: 405.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.5
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass405.21647512
Monoisotopic Mass405.21647512
Topological Polar Surface Area93.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity586
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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