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JTE-013 structure
JTE-013 structure

JTE-013

Iupac Name:1-(2,6-dichloropyridin-4-yl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)amino]urea
CAS No.: 383150-41-2
Molecular Weight:408.28506
Modify Date.: 2023-08-08 08:56
Introduction:

1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-yl-6-pyrazolo[3,4-b]pyridinyl)amino]urea is a pyrazolopyridine.

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1. Names and Identifiers
1.1 Name
JTE-013
1.2 Synonyms

1-(2,6-Dichloro-4-pyridinyl)-2-(4-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazinecarboxamide 1-(2,6-dichloro-4-pyridyl)-3-[(4-isopropyl-1,3-dimethyl-pyrazolo[3,4-b]pyridin-6-yl)amino]urea 1-(2,6-dichloropyridin-4-yl)-1-{[1,3-dimethyl-4-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]amino}urea 1-(2,6-dichloropyridin-4-yl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)amino]urea 1-[1,3-Dimethyl-4-(2-methylethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]-4-(2,6-dichloro-4-pyridinyl)-semicarbazide 1-[1,3-Dimethyl-4-(2-methylethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]-4-(3,5-dichloro-4-pyridinyl)-semicarbazide CS-2553 HMS3269A03 Hydrazinecarboxamide, 1-(2,6-dichloro-4-pyridinyl)-2-[1,3-dimethyl-4-(1-methylethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]- Hydrazinecarboxamide, N-(2,6-dichloro-4-pyridinyl)-2-[1,3-dimethyl-4-(1-methylethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]- JTE 013 JTE013 N-(2,6-Dichloro-4-pyridinyl)-2-(4-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazinecarboxamide N-(2,6-Dichloro-4-pyridinyl)-2-[1,3-dimethyl-4-(1-methylethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]hydrazinecarboxamide N-(2,6-Dichloropyridin-4-yl)-2-(4-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazinecarboxamide pyrazolopyridine analog S1P2 Receptor Antagonist,JTE-013

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1.3 CAS No.
383150-41-2
1.4 CID
10223146
1.5 Molecular Formula
C17H19Cl2N7O (isomer)
1.6 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)
1.7 InChIkey
RNSLRQNDXRSASX-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=NN(C2=C1C(=CC(=N2)NNC(=O)NC3=CC(=NC(=C3)Cl)Cl)C(C)C)C
1.9 Isomers Smiles
CC1=NN(C2=C1C(=CC(=N2)NNC(=O)NC3=CC(=NC(=C3)Cl)Cl)C(C)C)C
2. Properties
2.1 Density
1.50±0.1 g/cm3(Predicted)
2.1 Boiling point
604.5±65.0 °C at 760 mmHg (Predicted)
2.1 Refractive index
1.697
2.1 Flash Point
319.4±34.3 °C (Predicted)
2.1 Precise Quality
407.102814
2.1 PSA
96.76
2.1 logP
4.42
2.1 Solubility
Insuluble (2.1E-4 g/L) (25 oC),
2.2 Color/Form
white to off-white
2.3 pKa
9.32±0.43(Predicted)
2.4 StorageTemp
2-8°C
3. Safety and Handling
3.1 Symbol
GHS06
3.1 Hazard Codes
T
3.1 Signal Word
Danger
3.1 Risk Statements
25
3.1 Safety Statements
45
3.1 Hazard Declaration
H301
3.1 RIDADR
UN 2811 6.1 / PGIII
3.1 Caution Statement
P301 + P310
3.1 WGK Germany
3
4. Other Information
4.0 Mesh Entry Terms
JTE 013
4.1 靶点

IC50: 17 nM (S1P 2 for human) and 22 nM (S1P 2 for rat)

4.2 Cell Line:
SK-N-AS cells
4.3 Concentration:
50, 100, 150, 200 μM
4.4 Incubation Time:
1-3 days
4.5 Result:
Reduced cell viability.
4.6 Concentration:
10, 100, 1000 nM
4.7 Incubation Time:
30 mins
4.8 Result:
Reversed S1P-induced Akt inhibition and inhibited S1P-induced ERK activation.
4.9 Animal Model:
Six-week-old female athymic NCr-nu/nu nude mice
4.10 Dosage:
30 mg/kg
4.11 Administration:
Gavage; daily for 14 consecutive days
4.12 Result:
Reduced tumor size and tumor weight.
4.13 Description
Sphingosine-1-phosphate (S1P) is a bioactive lipid that exhibits a broad spectrum of biological activities including cell proliferation, survival, migration, cytoskeletal organization, and morphogenesis. It exerts its activity by binding to five distinct G protein-coupled receptors, S1P1/EDG-1, S1P2/EDG-5, S1P3/EDG-3, S1P4/EDG-6, and S1P5/EDG-8. JTE-013 is a potent, selective sphingosine-1-phosphate 2 (S1P2) receptor antagonist that binds to the human and rat receptors with IC50 values of 17 and 22 nM, respectively, (IC50 values >10 μM for human S1P1 and S1P3). It reverses the inhibitory effects of S1P on cell migration of vascular endothelial cells and smooth muscle cells. Similarly, JTE-013 reverses the inhibition of S1P on invasion and migration of B16 melanoma cells. JTE-013 inhibits S1P-induced contraction of, as well as cyclic AMP accumulation in, coronary artery smooth muscle cells.
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4.14 Uses
JTE-013 has been used in in vitro blood?brain barrier (BBB) and blood?tumor barrier (BTB) assays.
5. Computational chemical data
  • Molecular Weight: 408.28506g/mol
  • Molecular Formula: C17H19Cl2N7O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.4
  • Exact Mass: 407.1028136
  • Monoisotopic Mass: 407.1028136
  • Complexity: 516
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 96.8
  • Heavy Atom Count: 27
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7oAAGAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB/gAAHgIYAAAADQqBHyQz8N7qEACqAyZidACShCshh6IX+CA4ZpiIKGLB29GEpAh4nALIyCcQAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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