SMP 114; N-[3-[(1S)-1-(2-Fluoro[1,1'-biphenyl]-4-yl)ethyl]-5-isoxazolyl]-4-morpholinecarboximidamide
Basic information
- CAS
215174-50-8- Standard SMILES
C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N)N2CCOCC2)on1- InChIKey
MYTIJGWONQOOLC-HNNXBMFYSA-N- Molecular formula
- C22H23FN4O2
- Average molar mass
- 394.4 g/mol
- Monoisotopic mass
- 394.18050415
Overview
Rimacalib has been used in trials studying the treatment of Rheumatoid Arthritis (RA).
Names & identifiers
- Preferred name
- SMP 114; N-[3-[(1S)-1-(2-Fluoro[1,1'-biphenyl]-4-yl)ethyl]-5-isoxazolyl]-4-morpholinecarboximidamide
- IUPAC
- N'-[3-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
- English name
- rimacalib
- Molecular formula
- C22H23FN4O2
- Molecular weight
- 394.44
Names & synonyms
SMP 114; N-[3-[(1S)-1-(2-Fluoro[1,1'-biphenyl]-4-yl)ethyl]-5-isoxazolyl]-4-morpholinecarboximidamide;GTPL9364orb1706715SCHEMBL4179253SCHEMBL4179256SCHEMBL6191665SCHEMBL29366924C22H23FN4O2DTXSID401351185MFCD30747864NS00069885F82101
Show more names
SMP 114rimacalib4-Morpholinecarboximidamide, N-[3-[(1S)-1-(2-fluoro[1,1'-biphenyl]-4-yl)ethyl]-5-isoxazolyl]-
Q27274982N'-[3-[(1S)-1-(3-fluoro-4-phenyl-phenyl)ethyl]isoxazol-5-yl]morpholine-4-carboxamidine
Database identifiers
- CAS
215174-50-8- PubChem CID
- 40486337
- DTXSID
DTXSID401351185
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 76.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 551
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 56 °C · >56°C (dec.)
- Boiling point
- 528.8 · 528.8±60.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 8 · 8+-.0.20(Predicted)
- form
- Solid
- color
- Off-White to Light Orange
- FDA UNII
- 76 J3N815 · BZ76J3N815
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesRimacalib, an inhibitor of CaMKII, inhibits VEGF expression in human acute monocytic leukemia cell and SF macrophage obtained from patient with rheumatoid arthritis. This effect may contribute to the anti-arthritic effects of Rimacalib.
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Related reactions
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Compound notes
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