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RO5234444

CAT: 0013-GTR19273557-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273557-02Size:10 mg
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Description
RO5234444 is an orally active CCR2 antagonist, exhibiting an IC50 of 22 nM for human CCR2 and 161 nM for mouse CCR2. It mitigates glomerulosclerosis in a unilateral nephrectomy type 2 diabetes db/db mouse model, reduces proteinuria, and significantly improves glomerular filtration rate. RO5234444 is applicable for research in type 2 diabetic nephropathy.
CAS Number
1365266-79-0
Smiles
O[C@H]1C2 (CC2) CCN (CCCN3C (=O) [C@H] (C) N (C (C=CC4=CC (Cl) =C (F) C=C4) =O) CC3) C1
Molecular Formula
C24H31ClFN3O3
Molecular Weight
463.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3S)-4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one
CAS Number1365266-79-0
PubChem CID66999324
IUPAC Name(3S)-4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one
Molecular FormulaC24H31ClFN3O3
Molecular Weight464.0
XLogP2.8
Topological Polar Surface Area64.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity731
SMILES
C[C@H]1C(=O)N(CCN1C(=O)C=CC2=CC(=C(C=C2)F)Cl)CCCN3CCC4(CC4)[C@@H](C3)O
InChI
InChI=1S/C24H31ClFN3O3/c1-17-23(32)28(11-2-10-27-12-9-24(7-8-24)21(30)16-27)13-14-29(17)22(31)6-4-18-3-5-20(26)19(25)15-18/h3-6,15,17,21,30H,2,7-14,16H2,1H3/t17-,21+/m0/s1
InChIKey
JIFVOFKUHOOLDI-LAUBAEHRSA-N
Chemical Structure
2D Structure
2D structure of (3S)-4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one
CAS: 1365266-79-0
CID: 66999324
Formula: C24H31ClFN3O3
MW: 464.0
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight464.0
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass463.2037977
Monoisotopic Mass463.2037977
Topological Polar Surface Area64.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity731
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-100819RO5234444

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