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IST-622

CAT: 0013-GTR19208326-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208326-02Size:50 mg
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Description
IST-622 is a novel topoisomerase inhibitor with potent in vitro growth-inhibitory activity against large-cell lung cancer (Lu-116) and gastric adenocarcinoma (St-4) cell lines. This small molecule is a valuable research tool for investigating anticancer mechanisms and efficacy in preclinical models.
CAS Number
128201-92-3
Field of Research
Metabolism Research
Smiles
O (C (CCOCC) =O) C=1C2=C3C (=C4C1C=CC=C4O[C@H]5[C@H] (O[C@@H]6[C@H] (O) [C@@H] (OC) [C@@H] (O) [C@@H] (C) O6) [C@@]7 ([C@] ([C@@H] (C) O5) (O[C@@H] (O7) C8=CC=CC=C8) [H]) [H]) OC (=O) C=9C3=C (OC2=O) C=CC9C
Molecular Formula
C44H44O16
Molecular Weight
828.81
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ist 622
CAS Number128201-92-3
PubChem CID166177174
IUPAC Name[3-[[(2R,3aS,4R,6S,7R,7aS)-7-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-15-methyl-10,17-dioxo-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaen-8-yl] 3-hydroxypropanoate
Molecular FormulaC42H40O16
Molecular Weight800.8
XLogP3.4
Topological Polar Surface Area204
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Heavy Atom Count58
Formal Charge0
Complexity1510
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]3[C@H]([C@H](O[C@H]2OC4=CC=CC5=C4C6=C7C8=C(C=CC(=C8C(=O)O6)C)OC(=O)C7=C5OC(=O)CCO)C)O[C@H](O3)C9=CC=CC=C9)O)OC)O
InChI
InChI=1S/C42H40O16/c1-17-13-14-23-27-25(17)38(47)55-34-26-21(33(54-24(44)15-16-43)29(28(27)34)39(48)52-23)11-8-12-22(26)53-42-37(58-41-31(46)35(49-4)30(45)18(2)50-41)36-32(19(3)51-42)56-40(57-36)20-9-6-5-7-10-20/h5-14,18-19,30-32,35-37,40-43,45-46H,15-16H2,1-4H3/t18-,19-,30+,31-,32+,35+,36+,37-,40-,41-,42+/m1/s1
InChIKey
KZEJHRUYDQACMK-AQIWENHBSA-N
Chemical Structure
2D Structure
2D structure of Ist 622
CAS: 128201-92-3
CID: 166177174
Formula: C42H40O16
MW: 800.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight800.8
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Exact Mass800.23163518
Monoisotopic Mass800.23163518
Topological Polar Surface Area204 Ų
Heavy Atom Count58
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5813601IST-622
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CSC-6270WIST-MEL2
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CSC-6273WIST-MES1
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ABC-TC0459IST MES2
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