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JTE 013

CAT: 1568-C12509-03Size: 50 mgDry Ice: YesHazardous: No
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CAT#:1568-C12509-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
383150-41-2
SKU
C12509-10mg
Target
S1P Receptor
Applications
GPCR & G Protein
Smiles
CC1=NN (C2=C1C (=CC (=N2) NNC (=O) NC3=CC (=NC (=C3) Cl) Cl) C (C) C) C
Molecular Formula
C17H19Cl2N7O
Additionnal Information
JTE 013 is a potent and selective S1P2 antagonist with IC50 of 17.6 nM.
Storage Conditions
2 years -80 in solvent

Chemical Information

Jte 013

an Edg-5 antagonist

CAS Number383150-41-2
PubChem CID10223146
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
Molecular FormulaC17H19Cl2N7O
Molecular Weight408.3
XLogP4.4
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity516
SMILES
CC1=NN(C2=C1C(=CC(=N2)NNC(=O)NC3=CC(=NC(=C3)Cl)Cl)C(C)C)C
InChI
InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
InChIKey
RNSLRQNDXRSASX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jte 013
CAS: 383150-41-2
CID: 10223146
Formula: C17H19Cl2N7O
MW: 408.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.3
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass407.1028136
Monoisotopic Mass407.1028136
Topological Polar Surface Area96.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity516
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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