Hck-IN-1

Category	Human immunodeficiency Virus (HIV)
CAS	1473404-51-1
Description	Hck-IN-1 is a selective inhibitor of Nef-dependent Hck with IC50s of 2.8 and >20 μM for Nef:Hck complex and Hck, respectively. Hck-IN-1 is a direct and wide antagonist of HIV-1 Nef with an IC50 of 100-300 nM for wild-type HIV-1 replication. It binds pocket residue Asn126 and has anti-retroviral activity.

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Synonyms	Nef-IN-B9; (E)-4-((3-Chlorophenyl)diazenyl)-5-hydroxy-3-(4-nitrophenyl)-1H-pyrazole-1-carbothioamide; 1H-Pyrazole-1-carbothioamide, 4-[(1E)-2-(3-chlorophenyl)diazenyl]-5-hydroxy-3-(4-nitrophenyl)-
IUPAC Name	4-[(1E)-(3-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide
Molecular Weight	402.81
Molecular Formula	C16H11ClN6O3S
Canonical SMILES	C1=CC(=CC(=C1)Cl)N=NC2=C(NN(C2=O)C(=S)N)C3=CC=C(C=C3)[N+](=O)[O-]
InChI	InChI=1S/C16H11ClN6O3S/c17-10-2-1-3-11(8-10)19-20-14-13(21-22(15(14)24)16(18)27)9-4-6-12(7-5-9)23(25)26/h1-8,24H,(H2,18,27)/b20-19+
InChIKey	QHSCARHMNIQUDB-FMQUCBEESA-N
Boiling Point	703.1±70.0°C (Predicted)
Purity	≥98%
Density	1.63±0.1 g/cm3 (Predicted)
Solubility	Soluble in DMSO
Appearance	Yellow to orange (Solid)
Storage	Store at -20°C
Complexity	686
Exact Mass	402.0301871
In Vitro	Hck-IN-1 (compound B9) shows weak activity against other Src-family members in vitro, with IC50 values >20 μM for c-Src, Lck and Lyn. B9 (1 μM; 8 days) completely inhibits Nef-dependent SFK activation at a concentration of 1.0 μM. Hck-IN-1 (0.1, 0.3, 1, 3 μM) also inhibits Nef-mediated enhancement of HIV-1 infectivity in a concentration-dependent manner in the reporter cell line, TZM-bl. Hck-IN-1 inhibits the replication of all eleven HIV-1 Nef chimeras with IC50 values of ~ 300 nM in CEM-T4 cells, demonstrating that the compound is broadly active against HIV replication supported by a wide range of HIV-1 Nef proteins.
Target	Src; HIV
XLogP3-AA	4.4