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Bibw 22

CAT: 0013-GTR19198087-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198087-02Size:50 mg
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Description
Bibw 22 is a dual-action small molecule that inhibits both P-glycoprotein-mediated drug efflux and nucleoside transport processes. This compound is utilized in research to study multidrug resistance and nucleoside uptake, with applications in both in vitro and in vivo experimental models for oncology and pharmacology.
CAS Number
137694-16-7
Smiles
N (CC (C) (C) O) (CCO) C=1C2=C (N=C (C (=N2) C3=CC=CC=C3) N4C[C@H] (C) O[C@H] (C) C4) N=C (N1) N5C[C@H] (C) O[C@H] (C) C5
Molecular Formula
C30H43N7O4
Molecular Weight
565.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bibw 22

structure given in first source; a bifunctional modulator of P-glycoprotein and nucleoside transport; may be useful as a modulator of combination chemotherapy involving compounds affected by multidrug resistance

CAS Number137694-16-7
PubChem CID132088
IUPAC Name1-[[2,7-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-phenylpteridin-4-yl]-(2-hydroxyethyl)amino]-2-methylpropan-2-ol
Molecular FormulaC30H43N7O4
Molecular Weight565.7
XLogP3.1
Topological Polar Surface Area120
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity813
SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=NC3=C(C(=NC(=N3)N4C[C@H](O[C@H](C4)C)C)N(CCO)CC(C)(C)O)N=C2C5=CC=CC=C5
InChI
InChI=1S/C30H43N7O4/c1-19-14-36(15-20(2)40-19)27-24(23-10-8-7-9-11-23)31-25-26(32-27)33-29(37-16-21(3)41-22(4)17-37)34-28(25)35(12-13-38)18-30(5,6)39/h7-11,19-22,38-39H,12-18H2,1-6H3/t19-,20+,21-,22+
InChIKey
JNHIGDFEPXMPAO-COPRSSIGSA-N
Chemical Structure
2D Structure
2D structure of Bibw 22
CAS: 137694-16-7
CID: 132088
Formula: C30H43N7O4
MW: 565.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.7
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass565.33765288
Monoisotopic Mass565.33765288
Topological Polar Surface Area120 Ų
Heavy Atom Count41
Formal Charge0
Complexity813
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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