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JR14a

CAT: 0957-E1048-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-E1048-02Size:25 mg
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Description
JR14a, a selective and potent human Complement C3a receptor antagonist, which is assessed by inhibition of intracellular calcium release (IC50=10 nM) induced in human monocyte-derived macrophages by C3a, inhibition of β-hexosaminidase secretion (IC50=8 nM) from human LAD2 mast cells degranulated by C3a, and selectivity for human C3aR over C5aR.
CAS Number
2411440-41-8
Target
Complement System
Activity
Immunology & Inflammation
Molecular Formula
C25H26Cl2N4O3S
Storage Conditions
3 years -20°C powder

Chemical Information

(S)-2-(5-(Bis(4-chlorophenyl)methyl)-3-methylthiophene-2-carboxamido)-5-guanidinopentanoic acid
CAS Number2411440-41-8
PubChem CID145996525
IUPAC Name(2S)-2-[[5-[bis(4-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular FormulaC25H26Cl2N4O3S
Molecular Weight533.5
XLogP5
Topological Polar Surface Area159
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity716
SMILES
CC1=C(SC(=C1)C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C25H26Cl2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1
InChIKey
OHRIKWUZKGNQKQ-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of (S)-2-(5-(Bis(4-chlorophenyl)methyl)-3-methylthiophene-2-carboxamido)-5-guanidinopentanoic acid
CAS: 2411440-41-8
CID: 145996525
Formula: C25H26Cl2N4O3S
MW: 533.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.5
XLogP35
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass532.1102673
Monoisotopic Mass532.1102673
Topological Polar Surface Area159 Ų
Heavy Atom Count35
Formal Charge0
Complexity716
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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LWD44041-01JR14a
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