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Cytochrome P450
(E)-N-(oxan-4-yl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine , CAS No.E609233, Antagonist of CXCR4;Inhibitor of CYP2D6

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(E)-N-(oxan-4-yl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine , CAS No.E609233, Antagonist of CXCR4;Inhibitor of CYP2D6

Moligand™

PubChem CID: 133081963

Item Number

E609233

Grouped product items
SKU	Size	Availability	Price	Qty
E609233-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$600.90
E609233-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

View related series

CXCR4 Antagonist CYP2D6 Inhibitor

Basic Description

Synonyms	compound 46c
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	ANTAGONIST, INHIBITOR
Mechanism of action	Antagonist of CXCR4;Inhibitor of CYP2D6

Associated Targets

CYP2D6 Tclin Cytochrome P450 2D6 1 Activities

Discover Target: CYP2D6

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

CXCR4 Tclin C-X-C chemokine receptor type 4 3 Activities

Discover Target: CXCR4

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

CYP2C8 Tchem Cytochrome P450 2C8 0 Activities

Discover Target: CYP2C8

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)

CYP2C9 Tchem Cytochrome P450 2C9 0 Activities

Discover Target: CYP2C9

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

Names and Identifiers

INCHI	InChI=1S/C28H38N4O/c1-2-8-24-20-31-26(19-23(24)7-1)21-32(16-4-3-14-29-25-12-17-33-18-13-25)27-11-5-9-22-10-6-15-30-28(22)27/h1-4,6-8,10,15,25-27,29,31H,5,9,11-14,16-21H2/b4-3+/t26-,27+/m1/s1
InChi Key	QPAGOTNPJABYCP-FITNPZAZSA-N
Canonical SMILES	O1CCC(CC1)NC/C=C/CN([C@H]1CCCc2c1nccc2)C[C@@H]1NCc2c(C1)cccc2
Isomeric SMILES	C1C[C@@H](C2=C(C1)C=CC=N2)N(C/C=C/CNC3CCOCC3)C[C@H]4CC5=CC=CC=C5CN4
PubChem CID	133081963

Database links

GPCRdb Ligand	compound 46c [PMID: 29350534]
PubChem CID	133081963

Certificates

Certificate of Analysis(COA)

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References

1. Miller EJ, Jecs E, Truax VM, Katzman BM, Tahirovic YA, Wilson RJ, Kuo KM, Kim MB, Nguyen HH, Saindane MT et al.. (2018) Discovery of Tetrahydroisoquinoline-Containing CXCR4 Antagonists with Improved in Vitro ADMET Properties.. J Med Chem, 61 (3): (946-979). [PMID:29350534]

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