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PIP5K1α-IN-1

CAT: 0931-T209847-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T209847-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3063813-76-0
Target
Others
Related Pathways
Others
Bioactivity
PIP5K1α-IN-1 (Compound 3e) is an inhibitor of phosphatidylinositol 4-phosphate 5-kinase type I alpha (PIP5K1α), with an IC50 of 0.46 μM.
Smiles
C[C@@]12C3=CC=C(OCC4=CN(C5=CC([N+]([O-])=O)=CC=C5)N=N4)C(C(C)C)=C3CC[C@@]1([H])C(C)(CCC2)C
Molecular Formula
C29H36N4O3
Molecular Weight
488.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PIP5K1alpha-IN-1
CAS Number3063813-76-0
PubChem CID171713929
IUPAC Name4-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxymethyl]-1-(3-nitrophenyl)triazole
Molecular FormulaC29H36N4O3
Molecular Weight488.6
XLogP7.8
Topological Polar Surface Area85.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity785
SMILES
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)OCC4=CN(N=N4)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C29H36N4O3/c1-19(2)27-23-10-13-26-28(3,4)14-7-15-29(26,5)24(23)11-12-25(27)36-18-20-17-32(31-30-20)21-8-6-9-22(16-21)33(34)35/h6,8-9,11-12,16-17,19,26H,7,10,13-15,18H2,1-5H3/t26-,29+/m0/s1
InChIKey
PYNFWOVQEKLJGR-LITSAYRRSA-N
Chemical Structure
2D Structure
2D structure of PIP5K1alpha-IN-1
CAS: 3063813-76-0
CID: 171713929
Formula: C29H36N4O3
MW: 488.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.6
XLogP37.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass488.27874102
Monoisotopic Mass488.27874102
Topological Polar Surface Area85.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity785
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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