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(S) -ML753286

CAT: 0013-GTR19206472-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206472-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(S) -ML753286 is a potent and selective inhibitor of the Breast Cancer Resistance Protein (BCRP/ABCG2) efflux transporter, exhibiting an IC50 of 0.6 μM. It is a valuable chemical probe used in vitro and in vivo to investigate BCRP-mediated multidrug resistance in cancer and to study drug transport at biological barriers.
CAS Number
1699720-85-8
Field of Research
Pharmacology & Drug Discovery
Smiles
[H][C@@]12Cc3c ([nH]c4cc (OC) ccc34) [C@H] (CC (C) C) N1C (=O) [C@H] (C) NC2=O
Molecular Formula
C20H25N3O3
Molecular Weight
355.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bcrp-IN-1
CAS Number1699720-85-8
PubChem CID91669184
IUPAC Name(2S,5S,8S)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Molecular FormulaC20H25N3O3
Molecular Weight355.4
XLogP2.7
Topological Polar Surface Area74.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity581
SMILES
C[C@H]1C(=O)N2[C@@H](CC3=C([C@@H]2CC(C)C)NC4=C3C=CC(=C4)OC)C(=O)N1
InChI
InChI=1S/C20H25N3O3/c1-10(2)7-16-18-14(13-6-5-12(26-4)8-15(13)22-18)9-17-19(24)21-11(3)20(25)23(16)17/h5-6,8,10-11,16-17,22H,7,9H2,1-4H3,(H,21,24)/t11-,16-,17-/m0/s1
InChIKey
XDVXQQDQFWVCAU-GOPGUHFVSA-N
Chemical Structure
2D Structure
2D structure of Bcrp-IN-1
CAS: 1699720-85-8
CID: 91669184
Formula: C20H25N3O3
MW: 355.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.4
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass355.18959167
Monoisotopic Mass355.18959167
Topological Polar Surface Area74.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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