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P-gp/BCRP-IN-1

CAT: 0804-HY-144393Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-144393Size:1 Each
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Description
P-gp/BCRP-IN-1 (compound 19) is a potential, relatively safe, orally active and efficient efflux transporter (P-gp and BCRP) inhibitor. P-gp/BCRP-IN-1 exerts resistance reversal by inhibiting the efflux function of P-gp and BCRP. P-gp/BCRP-IN-1 can overcome the resistance and improve the oral bioavailability of PTX (Paclitaxel) [1].
CAS Number
2764596-06-5
UNSPSC
12352005
Target
BCRP
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/p-gp-bcrp-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=NN(C(C2=CC=CC=C21)=O)C3=CC=C(C=C3)Cl)NC4=CC=C(C=C4)CCN5CCOCC5
Molecular Formula
C27H25ClN4O3
Molecular Weight
488.97
References & Citations
[1]Shi W, Zhang P, Zou F, et al. Exploration of novel phthalazinone derivatives as potential efflux transporter inhibitors for reversing multidrug resistance and improving the oral absorption of paclitaxel. Eur J Med Chem. 2022;233:114231.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

P-gp/BCRP-IN-1
CAS Number2764596-06-5
PubChem CID163322235
IUPAC Name3-(4-chlorophenyl)-N-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxophthalazine-1-carboxamide
Molecular FormulaC27H25ClN4O3
Molecular Weight489.0
XLogP4.3
Topological Polar Surface Area74.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity770
SMILES
C1COCCN1CCC2=CC=C(C=C2)NC(=O)C3=NN(C(=O)C4=CC=CC=C43)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H25ClN4O3/c28-20-7-11-22(12-8-20)32-27(34)24-4-2-1-3-23(24)25(30-32)26(33)29-21-9-5-19(6-10-21)13-14-31-15-17-35-18-16-31/h1-12H,13-18H2,(H,29,33)
InChIKey
XFURMSAITSZFAY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of P-gp/BCRP-IN-1
CAS: 2764596-06-5
CID: 163322235
Formula: C27H25ClN4O3
MW: 489.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.0
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass488.1615184
Monoisotopic Mass488.1615184
Topological Polar Surface Area74.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity770
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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