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XR9051 Hydrochloride

CAT: 0013-GTR19196140-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196140-01Size:25 mg
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Description
XR9051 Hydrochloride is a potent small molecule P-glycoprotein (P-gp) modulator that reverses multidrug resistance by inhibiting cytotoxic drug efflux. It is used in vitro and in vivo to study MDR mechanisms and to enhance chemotherapeutic efficacy in cancer research models.
CAS Number
180422-22-4
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
Cl.COc1cc2CCN (CCc3ccc (NC (=O) c4cccc (\C=c5/[nH]c (=O) \c (=C\c6ccccc6) n (C) c5=O) c4) cc3) Cc2cc1OC
Molecular Formula
C39H39ClN4O5
Molecular Weight
679.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

XR 9051 Hcl
CAS Number180422-22-4
PubChem CID9939741
IUPAC Name3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide;hydrochloride
Molecular FormulaC39H39ClN4O5
Molecular Weight679.2
Topological Polar Surface Area100
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count49
Formal Charge0
Complexity1190
SMILES
CN1/C(=C\C2=CC=CC=C2)/C(=O)N/C(=C\C3=CC(=CC=C3)C(=O)NC4=CC=C(C=C4)CCN5CCC6=CC(=C(C=C6C5)OC)OC)/C1=O.Cl
InChI
InChI=1S/C39H38N4O5.ClH/c1-42-34(22-27-8-5-4-6-9-27)38(45)41-33(39(42)46)21-28-10-7-11-30(20-28)37(44)40-32-14-12-26(13-15-32)16-18-43-19-17-29-23-35(47-2)36(48-3)24-31(29)25-43;/h4-15,20-24H,16-19,25H2,1-3H3,(H,40,44)(H,41,45);1H/b33-21-,34-22-;
InChIKey
NJXUYZIBWDEBQS-VFRXXILGSA-N
Chemical Structure
2D Structure
2D structure of XR 9051 Hcl
CAS: 180422-22-4
CID: 9939741
Formula: C39H39ClN4O5
MW: 679.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight679.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass678.2608981
Monoisotopic Mass678.2608981
Topological Polar Surface Area100 Ų
Heavy Atom Count49
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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