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Chemical structure of BB-F-Yne

GC42910

BB-F-Yne

Also known as N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide

BB-F-Yne is a cell-permeable derivative of the protein arginine diminase (PAD) inhibitor BB-Cl-amidine that contains an alkyne moiety for use in click chemistry reactions

ChemicalCAS2219331-30-1MW467.5FormulaC28H26FN5O
CAS number
2219331-30-1
Molecular weight
467.5
Formula
C28H26FN5O
Solubility
DMF： 5 mg/mL,DMF：PBS (pH 7·2) (1：5)： 0·16 mg/mL,DMSO： 20 mg/mL
InChIKey
AVWXDAJEHXZGSV-VWLOTQADSA-N
Catalogue number
GC42910
Brand
GLPBIO
Computed properties PubChem CID 134580693 · XLogP 4.3 · TPSA 96.2 Ų · H-bond donors 3
XLogP
4.3
TPSA
96.2 Ų
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
10
Heavy atoms
35

SMILES C#CC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@@H](CCCN=C(CF)N)C3=NC4=CC=CC=C4N3

Computed descriptors from PubChem (CID 134580693), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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