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S 9788

CAT: 0013-GTR19238342-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238342-02Size:50 mg
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Description
S 9788 is a triazine aminopiperidine-based small molecule that acts as a modulator of multidrug resistance (MDR) . It is utilized in research to investigate chemosensitization in cancer cell lines and has been studied in experimental models to overcome resistance to antitumor agents.
CAS Number
140945-01-3
Smiles
FC1=CC=C (C=C1) C (C2=CC=C (F) C=C2) CNC3CCN (C=4N=C (N=C (N4) NCC=C) NCC=C) CC3
Molecular Formula
C28H33F2N7
Molecular Weight
505.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S 9788

structure given in first source

CAS Number140945-01-3
PubChem CID107903
IUPAC Name6-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
Molecular FormulaC28H33F2N7
Molecular Weight505.6
XLogP6.1
Topological Polar Surface Area78
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity631
SMILES
C=CCNC1=NC(=NC(=N1)N2CCC(CC2)NCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C
InChI
InChI=1S/C28H33F2N7/c1-3-15-31-26-34-27(32-16-4-2)36-28(35-26)37-17-13-24(14-18-37)33-19-25(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21/h3-12,24-25,33H,1-2,13-19H2,(H2,31,32,34,35,36)
InChIKey
GERNFWKTMKWULM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S 9788
CAS: 140945-01-3
CID: 107903
Formula: C28H33F2N7
MW: 505.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.6
XLogP36.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass505.27655041
Monoisotopic Mass505.27655041
Topological Polar Surface Area78 Ų
Heavy Atom Count37
Formal Charge0
Complexity631
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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