APP-311 C-11

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C17H15F3N2O
Molecular Weight	319.3097
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

SMILES

[11CH3]C1=C(CN2C[C@H](CC2=O)C3=CC(F)=C(F)C(F)=C3)C=CN=C1

InChI

InChIKey=RFSDYRVOGWHOFT-XOTOJZTHSA-N

InChI=1S/C17H15F3N2O/c1-10-7-21-3-2-11(10)8-22-9-13(6-16(22)23)12-4-14(18)17(20)15(19)5-12/h2-5,7,13H,6,8-9H2,1H3/t13-/m0/s1/i1-1

HIDE SMILES / InChI

Molecular Formula	C17H15F3N2O
Molecular Weight	319.3097
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical
Record UNII	99PJR3QL3Y
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

APP-311 C-11

Code

English

[11C]-APP311

Preferred Name

English

2-Pyrrolidinone, 1-[[3-(methyl-11C)-4-pyridinyl]methyl]-4-(3,4,5-trifluorophenyl)-, (4R)-

Systematic Name

English

(4R)-1-((3-METHYL-4-PYRIDYL)METHYL)-4-(3,4,5-TRIFLUOROPHENYL)PYRROLIDIN-2-ONE

Systematic Name

English

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Code System

Code

Type

Description

EPA CompTox

DTXSID801127334

PRIMARY

PUBCHEM

74539761

PRIMARY

FDA UNII

99PJR3QL3Y

PRIMARY

WIKIPEDIA

11C-UCB-J

PRIMARY

SMS_ID

300000046502

PRIMARY

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Related Record

Type

Details


					6J2FX2UG0F

SYNAPTIC VESICLE GLYCOPROTEIN 2A

TARGET->RADIOLIGAND

Comments:

he measured in vivo Kd value of 11C-UCB-J in this study (3.4 +/- 0.2 nM) is in good agreement with the reported in vitro inhibition constant (Ki) value of 6.3 nM for human SV2A (11). Furthermore, the estimated regional density (Bmax) for neuronal SV2A protein in this study is 125350 nM, which also is in close agreement with the reported regional Bmax values in the human brain measured in vitro. In preparation for the use of 11C-UCB-J in humans, we performed whole-body distribution studies in rhesus monkeys to calculate organ radiation dosimetry. The organs receiving the largest dose were the liver for males (0.0199 mGy/MBq or 0.0735 rad/mCi) and the brain for females (0.0181 mGy/MBq or 0.0671 rad/mCi). The estimated effective dose equivalent (EDE) value of approximately 4.5 .MU.Sv/MBq for 11C-UCB-J EDE is in the lower range of EDE values (3.317.4 .MU.Sv/MBq) reported in a recent review of organ dosimetry for 11C-labeled radiotracer. Therefore, the maximum EDE from a single 740 MBq (20 mCi) administration of 11C-UCB-J is equivalent to 3.4 mSv (0.34 rem). Thus, multiple injections can be performed in healthy subjects per year.

Qualification:

Kd

Amount:

3.4 NANOMOLAR [3.2 to 3.6] (average)


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:

33 % (average)


					JL0MO1QII5

APP-311

NON-LABELED -> LABELED

Amount:

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Type

Details


					99PJR3QL3Y

APP-311 C-11

ACTIVE MOIETY

Amount:

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Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
BRAIN/PLASMA RATIO	PHARMACOKINETIC	[1.1 to 1.6] (average)			SPECIES BIOLOGICAL RAT SUBSTANCE STATE PHARMACOKINETIC FREE
BRAIN/PLASMA RATIO	PHARMACOKINETIC	12 (average)			Species BIOLOGICAL Rat Time PHARMACOKINETIC 20 minutes (average) Post-injection

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