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MELK-T1 hydrochloride

CAT: 1410-M12324-01Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M12324-01Size:1 Each
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Description
A novel, cell-permeable, potent and selective inhibitor of MELK kinase domain with IC50 of 37 nM.
CAS Number
1610536-69-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
398.891
Molecular Formula
C21H23ClN4O2
Notes
Research use only, not for human use.
Receptor
MELK

Chemical Information

JNJ-47117096 hydrochloride
CAS Number1610536-69-0
PubChem CID132472238
IUPAC Name2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide;hydrochloride
Molecular FormulaC21H23ClN4O2
Molecular Weight398.9
Topological Polar Surface Area79
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity503
SMILES
COC1=C(C=CC(=C1)C2=CNN=C2)C(=O)NC3=CC4=C(CCNCC4)C=C3.Cl
InChI
InChI=1S/C21H22N4O2.ClH/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18;/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26);1H
InChIKey
OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of JNJ-47117096 hydrochloride
CAS: 1610536-69-0
CID: 132472238
Formula: C21H23ClN4O2
MW: 398.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass398.1509537
Monoisotopic Mass398.1509537
Topological Polar Surface Area79 Ų
Heavy Atom Count28
Formal Charge0
Complexity503
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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