Unii-0ojb0les1A

HCID 46208367

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Basic information

CAS: 1228650-83-6
Standard SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)(c3cncs3)CC2)C1
InChIKey: CFKBNYUHQSQBSX-UHFFFAOYSA-N
Molecular formula: C22H25F3N4O3S
Average molar mass: 482.5 g/mol
Monoisotopic mass: 482.15994633

Overview

JNJ-41443532 has been used in trials studying the basic science and treatment of Diabetes Mellitus, Type 2.

Names & identifiers

Preferred name: Unii-0ojb0les1A
IUPAC: N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
English name: BenzaMide, N-[2-[[1-[trans-4-hydroxy-4-(5-thiazolyl)cyclohexyl]-3-azetidinyl]aMino]-2-oxoethyl]-3-(trifluoroMethyl)-
Molecular formula: C22H25F3N4O3S
Molecular weight: 482.52

Names & synonyms

JNJ-41443532CCR2 antagonist 51228650-83-6UNII-0OJB0LES1A0OJB0LES1ACHEMBL2204263Benzamide, N-(2-((1-(trans-4-hydroxy-4-(5-thiazolyl)cyclohexyl)-3-azetidinyl)amino)-2-oxoethyl)-3-(trifluoromethyl)N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamideCFKBNYUHQSQBSX-UHFFFAOYSA-Norb1700276SCHEMBL2485329SCHEMBL2485331

Show more names

JNJ-41443532 Free BaseCCR-2 antagonist 5,CCR2 antagonist 5BenzaMide, N-[2-[[1-[trans-4-hydroxy-4-(5-thiazolyl)cyclohexyl]-3-azetidinyl]aMino]-2-oxoethyl]-3-(trifluoroMethyl)-

SCHEMBL2545786SCHEMBL13302364SCHEMBL29420518CFKBNYUHQSQBSX-CYWCHRQTSA-NCFKBNYUHQSQBSX-NJSOLPSOSA-OCFKBNYUHQSQBSX-UEDWGHLCSA-NGLXC-22596BDBM50400695

Database identifiers

CAS: 1228650-83-6
PubChem CID: 46208367
ChEMBL: CHEMBL2204263
UNII: 0OJB0LES1A

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 123 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 6
Heavy atoms: 33
Formal charge: 0
Complexity: 711

Physicochemical properties

Boiling point: 696.6 · 696.6±55.0 °C(Predicted)
Density: 1.43 · 1.43±0.1 g/cm3(Predicted)
pka: 12.92 · 12.92±0.46(Predicted)
form: Solid
color: White to off-white
FDA UNII: 0 OJB0LES1A · 0OJB0LES1A

Chemistry & industry

Applications · 1 item

UsesJNJ-41443532 (CCR2 antagonist 5) is a selective, orally active hCCR2 inhibitor with good binding affinity (IC50=37 nM) and potent functional antagonism (chemotaxis IC50=30 nM). JNJ-41443532 displays a Ki of 9.6 μM for mCCR2 binding. JNJ-41443532 can be used in the research of inflammatory disease[1].