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P-gb-IN-1

CAT: 1410-M36962-01Size: 1 EachDry Ice: NoHazardous: No
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Description
P-gb-IN-1 is a potent P-glycoprotein (P-gp) inhibitor that exhibits reverse activity by inhibiting P-gp outflow. P-gb-IN-1 has been shown to inhibit P-gp by hydrogen bonding with residues Asn 721 and Met 986. P-gb-IN-1 showed low toxicity in MCF-7/ADR cells.
CAS Number
2632874-49-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
512.55
Molecular Formula
C30H28N2O6
Notes
Research use only, not for human use.
Receptor
P-gp

Chemical Information

P-gb-IN-1
CAS Number2632874-49-6
PubChem CID168476118
IUPAC NameN-[4-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]phenyl]-4-methoxybenzamide
Molecular FormulaC30H28N2O6
Molecular Weight512.6
XLogP4.7
Topological Polar Surface Area90.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity794
SMILES
COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=CC=C(O3)C(=O)N4CCC5=CC(=C(C=C5C4)OC)OC
InChI
InChI=1S/C30H28N2O6/c1-35-24-10-6-20(7-11-24)29(33)31-23-8-4-19(5-9-23)25-12-13-26(38-25)30(34)32-15-14-21-16-27(36-2)28(37-3)17-22(21)18-32/h4-13,16-17H,14-15,18H2,1-3H3,(H,31,33)
InChIKey
FAYQCAXJNWNFQJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of P-gb-IN-1
CAS: 2632874-49-6
CID: 168476118
Formula: C30H28N2O6
MW: 512.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.6
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass512.19473662
Monoisotopic Mass512.19473662
Topological Polar Surface Area90.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity794
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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