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CYP1B1-IN-6

CAT: 0931-T208867-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T208867-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2952712-68-2
Target
Cytochromes P450
Related Pathways
Metabolism
Bioactivity
CYP1B1-IN-6 (compound 19) is a fluorescent molecular probe that inhibits the activity of CYP1B1. It enables the identification of tumor sites through fluorescence and photoacoustic imaging modes.
Smiles
O=C1C=C(OC2=C1C=C(OC)C=3C(OC)=CC=C(OC)C23)C=4C=C(F)C=C(OCCOCCOCCOCCNC(=O)CCCCC[N+]=5C=6C=CC7=C(C=C(C=C7S(=O)(=O)O)S(=O)(=O)O)C6C(C5C=CC=CC=C8N(C9=CC=C%10C(C=C(C=C%10S(=O)(=O)O)S(=O)(=O)O)=C9C8(C)C)CC)(C)C)C4
Molecular Formula
C71H77FN3O22S4
Molecular Weight
1471.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Ethyl-2-[5-[3-[6-[2-[2-[2-[2-[3-fluoro-5-(6,7,10-trimethoxy-4-oxobenzo[h]chromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CAS Number2952712-68-2
PubChem CID178203293
IUPAC Name3-ethyl-2-[5-[3-[6-[2-[2-[2-[2-[3-fluoro-5-(6,7,10-trimethoxy-4-oxobenzo[h]chromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
Molecular FormulaC71H77FN3O22S4+
Molecular Weight1471.6
XLogP8.1
Topological Polar Surface Area377
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count24
Rotatable Bond Count31
Heavy Atom Count101
Formal Charge1
Complexity3510
SMILES
CCN1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)C(C1=CC=CC=CC4=[N+](C5=C(C4(C)C)C6=C(C=C5)C(=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)CCCCCC(=O)NCCOCCOCCOCCOC7=CC(=CC(=C7)C8=CC(=O)C9=C(O8)C1=C(C=CC(=C1C(=C9)OC)OC)OC)F)(C)C
InChI
InChI=1S/C71H76FN3O22S4/c1-9-74-53-21-19-48-50(37-46(98(78,79)80)39-60(48)100(84,85)86)67(53)70(2,3)62(74)16-12-10-13-17-63-71(4,5)68-51-38-47(99(81,82)83)40-61(101(87,88)89)49(51)20-22-54(68)75(63)26-15-11-14-18-64(77)73-25-27-93-28-29-94-30-31-95-32-33-96-45-35-43(34-44(72)36-45)58-42-55(76)52-41-59(92-8)65-56(90-6)23-24-57(91-7)66(65)69(52)97-58/h10,12-13,16-17,19-24,34-42H,9,11,14-15,18,25-33H2,1-8H3,(H4-,73,77,78,79,80,81,82,83,84,85,86,87,88,89)/p+1
InChIKey
QOJJYJBQTOBJGR-UHFFFAOYSA-O
Chemical Structure
2D Structure
2D structure of 3-Ethyl-2-[5-[3-[6-[2-[2-[2-[2-[3-fluoro-5-(6,7,10-trimethoxy-4-oxobenzo[h]chromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CAS: 2952712-68-2
CID: 178203293
Formula: C71H77FN3O22S4+
MW: 1471.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1471.6
XLogP38.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count24
Rotatable Bond Count31
Exact Mass1470.38655895
Monoisotopic Mass1470.38655895
Topological Polar Surface Area377 Ų
Heavy Atom Count101
Formal Charge1
Complexity3510
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count3
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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