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LY335979 (Zosuquidar 3HCL)

CAT: 0607-A8549-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-A8549-100Size:100 mg
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Description
Pgp (P-glycoprotein) inhibitor
CAS Number
167465-36-3
Product Name Alternative
(R)-1-(4-((1aR,6s,10bS)-1,1-difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c][7]annulen-6-yl)piperazin-1-yl)-3-(quinolin-5-yloxy)propan-2-ol trihydrochloride
Sequence
RS 33295-198; Zosuquidar trihydrochloride; LY335979; LY-335979
Field of Research
Membrane Transporter Ion Channel P-gp
Purity
0.9884
Form
A solid
Solubility
insoluble in EtOH; ≥17.1 mg/mL in DMSO; ≥31.9 mg/mL in H2O
Smiles
FC1([C@H](C2=CC=CC=C23)[C@@H]1C4=CC=CC=C4[C@H]3N5CCN(C[C@H](COC6=C7C(N=CC=C7)=CC=C6)O)CC5)F.Cl.Cl.Cl
Molecular Formula
C32H34Cl3F2N3O2
Molecular Weight
637.0
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Zosuquidar Trihydrochloride

See also: Zosuquidar Trihydrochloride (annotation moved to).

CAS Number167465-36-3
PubChem CID153997
IUPAC Name(2R)-1-[4-[(2R,4S)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol;trihydrochloride
Molecular FormulaC32H34Cl3F2N3O2
Molecular Weight637.0
Topological Polar Surface Area48.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity806
SMILES
C1CN(CCN1C[C@H](COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5[C@H]6[C@H](C6(F)F)C7=CC=CC=C47.Cl.Cl.Cl
InChI
InChI=1S/C32H31F2N3O2.3ClH/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27;;;/h1-14,21,29-31,38H,15-20H2;3*1H/t21-,29-,30+,31?;;;/m1.../s1
InChIKey
ZPFVQKPWGDRLHL-ZLYBXYBFSA-N
Chemical Structure
2D Structure
2D structure of Zosuquidar Trihydrochloride
CAS: 167465-36-3
CID: 153997
Formula: C32H34Cl3F2N3O2
MW: 637.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight637.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass635.168467
Monoisotopic Mass635.168467
Topological Polar Surface Area48.8 Ų
Heavy Atom Count42
Formal Charge0
Complexity806
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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