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KCC2 Modulator-3

CAT: 0931-T210610-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T210610-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2704531-38-2
Target
Potassium Channel
Related Pathways
Membrane transporter/Ion channel
Bioactivity
KCC2 Modulator-3 (Example 54) is a KCC2 modulator with an EC50 of 0.253 μM. It is applicable in the study of neurological disorders such as epilepsy, neuropathic pain, and Rett syndrome.
Smiles
O=C1C=2N=C(N=C(NC3=CC=C(C=C3)C=4C=CC(OCCC5(N=N5)CCC#C)=CC4)C2CN1C(C)C)N6CCOC(C6)C7CC7
Molecular Formula
C35H39N7O3
Molecular Weight
605.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[4-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]phenyl]anilino]-2-(2-cyclopropylmorpholin-4-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CAS Number2704531-38-2
PubChem CID162383786
IUPAC Name4-[4-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]phenyl]anilino]-2-(2-cyclopropylmorpholin-4-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
Molecular FormulaC35H39N7O3
Molecular Weight605.7
XLogP5.9
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count45
Formal Charge0
Complexity1100
SMILES
CC(C)N1CC2=C(C1=O)N=C(N=C2NC3=CC=C(C=C3)C4=CC=C(C=C4)OCCC5(N=N5)CCC#C)N6CCOC(C6)C7CC7
InChI
InChI=1S/C35H39N7O3/c1-4-5-16-35(39-40-35)17-19-44-28-14-10-25(11-15-28)24-8-12-27(13-9-24)36-32-29-21-42(23(2)3)33(43)31(29)37-34(38-32)41-18-20-45-30(22-41)26-6-7-26/h1,8-15,23,26,30H,5-7,16-22H2,2-3H3,(H,36,37,38)
InChIKey
UNABOPNNCNWSJE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[4-[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]phenyl]anilino]-2-(2-cyclopropylmorpholin-4-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CAS: 2704531-38-2
CID: 162383786
Formula: C35H39N7O3
MW: 605.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight605.7
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass605.31143813
Monoisotopic Mass605.31143813
Topological Polar Surface Area105 Ų
Heavy Atom Count45
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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