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BMS-817399

CAT: 0931-T26861-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T26861-07Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1202400-18-7
Target
CCR
Related Pathways
Immunology/Inflammation, GPCR/G Protein, Microbiology/Virology
Purity
0.997
Bioactivity
BMS-817399 is an orally active antagonist of CCR1 with IC50s of binding affinity and chemotaxis inhibition potencies and can be used in studies about rheumatoid arthritis.
Smiles
O[C@]1(C(C)(C)CN(C([C@H](NC(NCC(C)(C)O)=O)[C@@H](C)C)=O)CC1)C2=CC=C(Cl)C=C2
Molecular Formula
C23H36ClN3O4
Molecular Weight
454
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bms-817399

BMS-817399 is under investigation in clinical trial NCT01404585 (Proof-of-Concept Study With BMS-817399 to Treat Moderate to Severe Rheumatoid Arthritis).

CAS Number1202400-18-7
PubChem CID44537841
IUPAC Name1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
Molecular FormulaC23H36ClN3O4
Molecular Weight454.0
XLogP2.8
Topological Polar Surface Area102
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity647
SMILES
CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(C2=CC=C(C=C2)Cl)O)NC(=O)NCC(C)(C)O
InChI
InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1
InChIKey
GTDPZONCGOCXOD-JPYJTQIMSA-N
Chemical Structure
2D Structure
2D structure of Bms-817399
CAS: 1202400-18-7
CID: 44537841
Formula: C23H36ClN3O4
MW: 454.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.0
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass453.2394343
Monoisotopic Mass453.2394343
Topological Polar Surface Area102 Ų
Heavy Atom Count31
Formal Charge0
Complexity647
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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