CXCR7 antagonist-1

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Description

CXCR7 antagonist-1 is a specific antagonist of the binding of the SDF-1 chemokine or I-TAC to the chemokine receptor CXCR7. CXCR7 antagonist-1 prevents tumor cell proliferation and tumor formation and can be used in studies about inflammatory diseases.

CAS Number

1613021-99-0

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

390.41

Molecular Formula

C21H19FN6O

Notes

Research use only, not for human use.

Receptor

CXCR

Chemical Information

CXCR7 antagonist-1

CAS Number	1613021-99-0
PubChem CID	90192074
IUPAC Name	1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
Molecular Formula	C21H19FN6O
Molecular Weight	390.4
XLogP	3.5
Topological Polar Surface Area	67.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	586

SMILES

C1CN(C[C@H]1NC(=O)C2=NN(C=C2)C3=CC=C(C=C3)F)C4=NC=CN5C4=CC=C5

InChI

InChI=1S/C21H19FN6O/c22-15-3-5-17(6-4-15)28-12-8-18(25-28)21(29)24-16-7-11-27(14-16)20-19-2-1-10-26(19)13-9-23-20/h1-6,8-10,12-13,16H,7,11,14H2,(H,24,29)/t16-/m0/s1

InChIKey

IGJCDMUXCOCMMI-INIZCTEOSA-N

Chemical Structure

2D Structure

CAS: 1613021-99-0

CID: 90192074

Formula: C21H19FN6O

MW: 390.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	390.4
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	390.16043741
Monoisotopic Mass	390.16043741
Topological Polar Surface Area	67.5 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	586
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
T39078-01	CXCR7 antagonist-1
HY-139643A-01	CXCR7 antagonist-1 (hydrochloride)
T62325-01	CXCR7 antagonist-1 hydrochloride
T10906-01	CXCR7 modulator 1
A19428-100	CXCR7 modulator 1 100mg
A19428-50	CXCR7 modulator 1 50mg
A19428-10	CXCR7 modulator 1 10mg
A19428-25	CXCR7 modulator 1 25mg
A19428-5	CXCR7 modulator 1 5mg
A19428-1	CXCR7 modulator 1 1mg

CXCR7 antagonist-1

Chemical Information

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