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P-gp inhibitor 14

CAT: 0931-T87137-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T87137-01Size:100 mg
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CAS Number
2892571-47-8
Target
P-gp
Related Pathways
Membrane transporter/Ion channel, Neuroscience
Bioactivity
Compound 8a, also known as P-gp inhibitor 14, demonstrates high affinity as a P-gp inhibitor and effectively reverses P-gp-mediated multidrug resistance (EC 50 = 48.74 nM) . Additionally, this compound exhibits a weak inhibitory effect on CYP3A4 activity [1].
Smiles
O(C)C=1C2=C(C=3C=4C5=C(C(OC)=CC4CN(CC3C1)C6=CC=C(CCN7CC=8C(CC7)=CC(OC)=C(OC)C8)C=C6)OCO5)OCO2
Molecular Formula
C37H38N2O8
Molecular Weight
638.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

P-gp inhibitor 14
CAS Number2892571-47-8
PubChem CID168432118
IUPAC Name12-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaene
Molecular FormulaC37H38N2O8
Molecular Weight638.7
XLogP6.1
Topological Polar Surface Area80.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count47
Formal Charge0
Complexity986
SMILES
COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)N4CC5=CC(=C6C(=C5C7=C8C(=C(C=C7C4)OC)OCO8)OCO6)OC)OC
InChI
InChI=1S/C37H38N2O8/c1-40-28-13-23-10-12-38(17-24(23)14-29(28)41-2)11-9-22-5-7-27(8-6-22)39-18-25-15-30(42-3)34-36(46-20-44-34)32(25)33-26(19-39)16-31(43-4)35-37(33)47-21-45-35/h5-8,13-16H,9-12,17-21H2,1-4H3
InChIKey
DPKJIZPNGZDURU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of P-gp inhibitor 14
CAS: 2892571-47-8
CID: 168432118
Formula: C37H38N2O8
MW: 638.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.7
XLogP36.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass638.26281617
Monoisotopic Mass638.26281617
Topological Polar Surface Area80.3 Ų
Heavy Atom Count47
Formal Charge0
Complexity986
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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