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CCX140

CAT: 0127-BUP05819-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05819-06Size:100 mg
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CAS Number
1100318-47-5
Synonyms
CCX140-B
Purity
=95%
Smiles
Cc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)c1

Chemical Information

Ilacirnon

Ilacirnon (CCX-140) is under investigation in clinical trial NCT01440257 (A Study to Evaluate the Effect of CCX140-B on Urinary Albumin Excretion in Subjects With Type 2 Diabetes and Albuminuria).

CAS Number1100318-47-5
PubChem CID25134303
IUPAC Name4-chloro-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
Molecular FormulaC20H13ClF3N5O3S
Molecular Weight495.9
XLogP4.6
Topological Polar Surface Area126
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity827
SMILES
CC1=CC(=C(N=C1)C(=O)C2=C3C=CNC3=NC=N2)NS(=O)(=O)C4=CC(=C(C=C4)Cl)C(F)(F)F
InChI
InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28)
InChIKey
LUUMLYXKTPBTQR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ilacirnon
CAS: 1100318-47-5
CID: 25134303
Formula: C20H13ClF3N5O3S
MW: 495.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.9
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass495.0379726
Monoisotopic Mass495.0379726
Topological Polar Surface Area126 Ų
Heavy Atom Count33
Formal Charge0
Complexity827
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3600382-01CCX140
564126CCX140-B

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