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CYP11A1-IN-1

CAT: 0931-T78204Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T78204Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2744168-51-0
Target
Others, Cytochromes P450
Related Pathways
Metabolism, Others
Bioactivity
CYP11A1-IN-1 (compound 30) is a selective CYP11A1 enzyme inhibitor with an IC50 of 201-2000 nM, used for studying steroid receptor-mediated diseases, particularly targeting androgen receptors in conditions like prostate cancer [1].
Smiles
O=C(OC(C)(C)C)N1CC2(C1)CC(COC3=COC(=CC3=O)CN4CC=5C=CC=CC5CC4)C2
Molecular Formula
C27H34N2O5
Molecular Weight
466.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cyp11A1-IN-1
CAS Number2744168-51-0
PubChem CID166850766
IUPAC Nametert-butyl 6-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-azaspiro[3.3]heptane-2-carboxylate
Molecular FormulaC27H34N2O5
Molecular Weight466.6
XLogP3.2
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity859
SMILES
CC(C)(C)OC(=O)N1CC2(C1)CC(C2)COC3=COC(=CC3=O)CN4CCC5=CC=CC=C5C4
InChI
InChI=1S/C27H34N2O5/c1-26(2,3)34-25(31)29-17-27(18-29)11-19(12-27)15-33-24-16-32-22(10-23(24)30)14-28-9-8-20-6-4-5-7-21(20)13-28/h4-7,10,16,19H,8-9,11-15,17-18H2,1-3H3
InChIKey
FYDVRTQEHDKFTK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyp11A1-IN-1
CAS: 2744168-51-0
CID: 166850766
Formula: C27H34N2O5
MW: 466.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.6
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass466.24677219
Monoisotopic Mass466.24677219
Topological Polar Surface Area68.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity859
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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