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BX 667

CAT: 0013-GTR19197971-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197971-02Size:50 mg
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Description
BX 667 is a selective P2Y12 receptor antagonist that inhibits ADP-induced platelet aggregation. It demonstrates species-specific potency with IC50 values of 97 nM (human), 317 nM (dog), and 3000 nM (rat) in vitro. This small molecule is a useful research tool for studying thrombosis and antiplatelet mechanisms in both biochemical and cellular assays.
CAS Number
937395-08-9
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
O (C (C (OCC) =O) (C) C) C=1C2=C (N=C (C (N[C@H] (C (=O) N3CCN (C (OCC) =O) CC3) CCC (O) =O) =O) C1) C=C (C) C=C2
Molecular Formula
C29H38N4O9
Molecular Weight
586.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

BX 667
CAS Number937395-08-9
PubChem CID16681707
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
Molecular FormulaC29H38N4O9
Molecular Weight586.6
XLogP2.5
Topological Polar Surface Area165
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count42
Formal Charge0
Complexity982
SMILES
CCOC(=O)C(C)(C)OC1=CC(=NC2=C1C=CC(=C2)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N3CCN(CC3)C(=O)OCC
InChI
InChI=1S/C29H38N4O9/c1-6-40-27(38)29(4,5)42-23-17-22(30-21-16-18(3)8-9-19(21)23)25(36)31-20(10-11-24(34)35)26(37)32-12-14-33(15-13-32)28(39)41-7-2/h8-9,16-17,20H,6-7,10-15H2,1-5H3,(H,31,36)(H,34,35)/t20-/m0/s1
InChIKey
PHDMSNZRDFPYNQ-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of BX 667
CAS: 937395-08-9
CID: 16681707
Formula: C29H38N4O9
MW: 586.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.6
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass586.26387880
Monoisotopic Mass586.26387880
Topological Polar Surface Area165 Ų
Heavy Atom Count42
Formal Charge0
Complexity982
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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