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Tariquidar methanesulfonate hydrate

CAT: 0931-T13087Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T13087Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
625375-83-9
Target
P-gp
Related Pathways
Neuroscience, Membrane transporter/Ion channel
Purity
0.9813
Bioactivity
Tariquidar methanesulfonate hydrate (XR9576 methanesulfonate hydrate) is a selective and potent P-glycoprotein drug efflux pump inhibitor with potential anticancer activity that induces P-glycoprotein inhibition of the blood-brain barrier in rats.
Smiles
O=C(C1=CN=C2C=CC=CC2=C1)NC3=CC(OC)=C(C=C3C(NC4=CC=C(CCN5CC6=CC(OC)=C(C=C6CC5)OC)C=C4)=O)OC.O=S(O)(C)=O.O=S(O)(C)=O.O.O.O.O.O.O
Molecular Formula
C40H58N4O18S2
Molecular Weight
947.04
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tariquidar (methanesulfonate, hydrate)
CAS Number625375-83-9
PubChem CID71576652
IUPAC NameN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide;methanesulfonic acid;trihydrate
Molecular FormulaC40H52N4O15S2
Molecular Weight893.0
Topological Polar Surface Area240
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count17
Rotatable Bond Count11
Heavy Atom Count61
Formal Charge0
Complexity1130
SMILES
COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4NC(=O)C5=CC6=CC=CC=C6N=C5)OC)OC)OC.CS(=O)(=O)O.CS(=O)(=O)O.O.O.O
InChI
InChI=1S/C38H38N4O6.2CH4O3S.3H2O/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27;2*1-5(2,3)4;;;/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43);2*1H3,(H,2,3,4);3*1H2
InChIKey
MNKRYFJEUQPYTI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tariquidar (methanesulfonate, hydrate)
CAS: 625375-83-9
CID: 71576652
Formula: C40H52N4O15S2
MW: 893.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight893.0
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count17
Rotatable Bond Count11
Exact Mass892.28705931
Monoisotopic Mass892.28705931
Topological Polar Surface Area240 Ų
Heavy Atom Count61
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Compound Is CanonicalizedYes

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