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Tariquidar methanesulfonate hydrate

CAT: 1410-M15368-01Size: 1 EachDry Ice: NoHazardous: No
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Description
A potent, specific P-gp inhibitor with Kd of 5.1 nM.
CAS Number
625375-83-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
892.9887
Molecular Formula
C40H52N4O15S2
Notes
Research use only, not for human use.
Receptor
P-glycoprotein

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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