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BB-Cl-Yne

CAT: 0013-GTR19277397-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277397-01Size:500 µg
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Description
BB-Cl-Yne is a cell-permeable derivative of the protein arginine deiminase (PAD) inhibitor BB-Cl-amidine that contains an alkyne moiety for use in click chemistry reactions. BB-CL-Yne inhibits PAD1-4 with Kinact/KI values of 6,400, 3,600, 10,800, and 4,900 M-1min-1, respectively. It has been used for labeling PADs in cell-free and cell-based assays, followed by click reactions with azide-modified TAMRA or biotin reporters.
CAS Number
2219324-71-5
Smiles
[C@H] (NC (=O) C1=CC=C (C=C1) C2=CC=C (C#C) C=C2) (CCCNC (CCl) =N) C=3NC=4C (N3) =CC=CC4
Molecular Formula
C28H26ClN5O
Molecular Weight
483.99
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

BB-Cl-Yne
CAS Number2219324-71-5
PubChem CID134580842
IUPAC NameN-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide
Molecular FormulaC28H26ClN5O
Molecular Weight484.0
XLogP4.6
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity763
SMILES
C#CC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@@H](CCCN=C(CCl)N)C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C28H26ClN5O/c1-2-19-9-11-20(12-10-19)21-13-15-22(16-14-21)28(35)34-25(8-5-17-31-26(30)18-29)27-32-23-6-3-4-7-24(23)33-27/h1,3-4,6-7,9-16,25H,5,8,17-18H2,(H2,30,31)(H,32,33)(H,34,35)/t25-/m0/s1
InChIKey
RBCGEWKNPOWJEI-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of BB-Cl-Yne
CAS: 2219324-71-5
CID: 134580842
Formula: C28H26ClN5O
MW: 484.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.0
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Exact Mass483.1825882
Monoisotopic Mass483.1825882
Topological Polar Surface Area96.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity763
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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