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XR9051 (hydrochloride)

CAT: 0804-HY-13776ASize: 1 EachDry Ice: NoHazardous: No
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Description
XR9051 hydrochloride is an orally active and specific modulator of P-glycoprotein-mediated multidrug resistance (MDR) [1].
CAS Number
180422-22-4
UNSPSC
12352005
Target
P-glycoprotein
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/xr9051-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=CC=C(CCN2CC3=C(C=C(OC)C(OC)=C3)CC2)C=C1)C4=CC=CC(/C=C(C(N(C)/C5=C\C6=CC=CC=C6)=O)\NC5=O)=C4.Cl
Molecular Formula
C39H39ClN4O5
Molecular Weight
679.20
References & Citations
[1]I L Dale , et al. Reversal of P-glycoprotein-mediated multidrug resistance by XR9051, a novel diketopiperazine derivative. Br J Cancer. 1998 Oct;78 (7) :885-92.|[2]P Mistry, et al. In vivo efficacy of XR9051, a potent modulator of P-glycoprotein mediated multidrug resistance. Br J Cancer. 1999 Apr;79 (11-12) :1672-8.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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