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KCC2 Modulator-1

CAT: 0931-T86779-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T86779-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2704531-36-0
Target
Others
Related Pathways
Others
Bioactivity
KCC2 Modulator-1 (Example 52), possessing an EC50 value of 0.146 μM, acts as a modulator of KCC2 and is utilized in the study of diseases mediated by KCC2 [1].
Smiles
N(C1=C2C(=NC(=N1)N3CC(OCC3)C4CC4)C(=O)N(C(C)C)C2)C5=CC=C(C=C5)C6=CC=C(OCCCCCC#C)C=C6
Molecular Formula
C35H41N5O3
Molecular Weight
579.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

KCC2 Modulator-1
CAS Number2704531-36-0
PubChem CID156852533
IUPAC Name2-(2-cyclopropylmorpholin-4-yl)-4-[4-(4-hept-6-ynoxyphenyl)anilino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
Molecular FormulaC35H41N5O3
Molecular Weight579.7
XLogP6.6
Topological Polar Surface Area79.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count43
Formal Charge0
Complexity948
SMILES
CC(C)N1CC2=C(C1=O)N=C(N=C2NC3=CC=C(C=C3)C4=CC=C(C=C4)OCCCCCC#C)N5CCOC(C5)C6CC6
InChI
InChI=1S/C35H41N5O3/c1-4-5-6-7-8-20-42-29-17-13-26(14-18-29)25-11-15-28(16-12-25)36-33-30-22-40(24(2)3)34(41)32(30)37-35(38-33)39-19-21-43-31(23-39)27-9-10-27/h1,11-18,24,27,31H,5-10,19-23H2,2-3H3,(H,36,37,38)
InChIKey
AADJJNSQAHNAPC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KCC2 Modulator-1
CAS: 2704531-36-0
CID: 156852533
Formula: C35H41N5O3
MW: 579.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight579.7
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass579.32094019
Monoisotopic Mass579.32094019
Topological Polar Surface Area79.8 Ų
Heavy Atom Count43
Formal Charge0
Complexity948
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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