P-gp inhibitor 1

CAT: 0931-T12341-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T12341-01Size:5 mg

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CAS Number

2050747-49-2

Target

P-gp

Related Pathways

Neuroscience, Membrane transporter/Ion channel

Purity

0.9865

Bioactivity

P-gp inhibitor 1 inhibits reversing P-glycoprotein-mediated multidrug resistance with an EC50 of 57.9 nM (K562/A02 cells) .

Smiles

COc1cc2CCN(CCc3ccc(Nc4nc(nc5ccccc45)-c4ccncc4)cc3)Cc2cc1OC

Molecular Formula

C32H31N5O2

Molecular Weight

517.62

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

P-gp inhibitor 1

CAS Number	2050747-49-2
PubChem CID	132822387
IUPAC Name	N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine
Molecular Formula	C32H31N5O2
Molecular Weight	517.6
XLogP	5.8
Topological Polar Surface Area	72.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	39
Formal Charge	0
Complexity	742

SMILES

COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC4=NC(=NC5=CC=CC=C54)C6=CC=NC=C6)OC

InChI

InChI=1S/C32H31N5O2/c1-38-29-19-24-14-18-37(21-25(24)20-30(29)39-2)17-13-22-7-9-26(10-8-22)34-32-27-5-3-4-6-28(27)35-31(36-32)23-11-15-33-16-12-23/h3-12,15-16,19-20H,13-14,17-18,21H2,1-2H3,(H,34,35,36)

InChIKey

TXKOCTPGTLRGNL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2050747-49-2

CID: 132822387

Formula: C32H31N5O2

MW: 517.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	517.6
XLogP3	5.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	517.24777525
Monoisotopic Mass	517.24777525
Topological Polar Surface Area	72.4 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	742
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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P-gp inhibitor 1

Chemical Information

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