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CHR-3996 , CAS No.C608546, Inhibitor of histone deacetylase 1;Inhibitor of histone deacetylase 2;Inhibitor of histone deacetylase 3;Inhibitor of histone deacetylase 5;Inhibitor of histone deacetylase 6

Moligand™

PubChem CID: 49857317

Item Number

C608546

Grouped product items
SKU	Size	Availability	Price	Qty
C608546-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$370.90
C608546-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,200.90

View related series

histone deacetylase 1 Inhibitor histone deacetylase 2 Inhibitor histone deacetylase 3 Inhibitor histone deacetylase 5 Inhibitor histone deacetylase 6 Inhibitor

Basic Description

Synonyms	Nanatinostat\|CHR-3996\|Hdac inhibitor CHR-3996\|Nanatinostat [USAN]\|VRX-3996\|YTL7A418KQ\|CHR 3996\|UNII-YTL7A418KQ\|1256448-47-1\|CHEMBL1801250\|WHO 10911\|Nanatinostat (USAN)\|2-((1alpha,5alpha,6alpha)-6-(((6-Fluoro-2-quinolinyl)methyl)amino)-3-azabicyclo(3.1.0)h
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Inhibitor of histone deacetylase 1;Inhibitor of histone deacetylase 2;Inhibitor of histone deacetylase 3;Inhibitor of histone deacetylase 5;Inhibitor of histone deacetylase 6

Associated Targets

CYP2D6 Tclin Cytochrome P450 2D6 0 Activities

Discover Target: CYP2D6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2C19 Tchem Cytochrome P450 2C19 0 Activities

Discover Target: CYP2C19

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP3A4 Tclin Cytochrome P450 3A4 0 Activities

Discover Target: CYP3A4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC6 Tclin Histone deacetylase 6 1 Activities

Discover Target: HDAC6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC1 Tclin Histone deacetylase 1 2 Activities

Discover Target: HDAC1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC2 Tclin Histone deacetylase 2 2 Activities

Discover Target: HDAC2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC5 Tclin Histone deacetylase 5 2 Activities

Discover Target: HDAC5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC3 Tclin Histone deacetylase 3 2 Activities

Discover Target: HDAC3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Names and Identifiers

IUPAC Name	2-[(1R,5S,6R)-6-{[(6-fluoroquinolin-2-yl)methyl]amino}-3-azabicyclo[3.1.0]hexan-3-yl]-N-hydroxypyrimidine-5-carboxamide
INCHI	InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
InChi Key	QRGHOAATPOLDPF-VQFNDLOPSA-N
Canonical SMILES	ONC(=O)c1cnc(nc1)N1C[C@@H]2[C@H](C1)[C@H]2NCc1ccc2c(n1)ccc(c2)F
Isomeric SMILES	C1[C@@H]2[C@@H](C2NCC3=NC4=C(C=C3)C=C(C=C4)F)CN1C5=NC=C(C=N5)C(=O)NO
PubChem CID	49857317

ChEMBL Ligand

CHEMBL1801250

BindingDB Ligand

50347385

PubChem CID

49857317

References

1. Moffat D, Patel S, Day F, Belfield A, Donald A, Rowlands M, Wibawa J, Brotherton D, Stimson L, Clark V et al.. (2010) Discovery of 2-(6-{[(6-fluoroquinolin-2-yl)methyl]amino}bicyclo[3.1.0]hex-3-yl)-N-hydroxypyrimidine-5-carboxamide (CHR-3996), a class I selective orally active histone deacetylase inhibitor.. J Med Chem, 53 (24): (8663-78). [PMID:21080647]
2. Banerji U, van Doorn L, Papadatos-Pastos D, Kristeleit R, Debnam P, Tall M, Stewart A, Raynaud F, Garrett MD, Toal M et al.. (2012) A phase I pharmacokinetic and pharmacodynamic study of CHR-3996, an oral class I selective histone deacetylase inhibitor in refractory solid tumors.. Clin Cancer Res, 18 (9): (2687-94). [PMID:22553374]

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