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WS-691

CAT: 0013-GTR19210028-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210028-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
WS-691 is a potent, orally bioavailable ABCB1 modulator that reverses multidrug resistance in vitro and in vivo. It inhibits ABCB1-mediated drug efflux, increasing intracellular paclitaxel accumulation and chemosensitivity in resistant cancer models like SW620/Ad300 cells without observed toxicity.
CAS Number
2035417-32-2
Smiles
N (C=1N2C (=NC (SCC=3NC=4C (N3) =CC=CC4) =N2) N=C (C) C1) C5=CC=C (F) C=C5
Molecular Formula
C20H16FN7S
Molecular Weight
405.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 137645789
CAS Number2035417-32-2
PubChem CID137645789
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Molecular FormulaC20H16FN7S
Molecular Weight405.5
XLogP4.4
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity549
SMILES
CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)F)SCC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C20H16FN7S/c1-12-10-18(23-14-8-6-13(21)7-9-14)28-19(22-12)26-20(27-28)29-11-17-24-15-4-2-3-5-16(15)25-17/h2-10,23H,11H2,1H3,(H,24,25)
InChIKey
ZGRDQSSNSDLZLJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 137645789
CAS: 2035417-32-2
CID: 137645789
Formula: C20H16FN7S
MW: 405.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.5
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass405.11719288
Monoisotopic Mass405.11719288
Topological Polar Surface Area109 Ų
Heavy Atom Count29
Formal Charge0
Complexity549
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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