Bitopertin

CAT: 0931-T6788-05Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T6788-05Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

845614-11-1

Target

GlyT

Related Pathways

Neuroscience

Purity

>99.99%

Bioactivity

Bitopertin (Paliflutine) (RG1678, RO-4917838) is a potent inhibitor of glycine transporter 1 (GlyT1), with Ki of 8.1 nM for human hGlyT1b and IC50 of 22-25 nM in Chinese hamster ovary cells.

Smiles

C[C@H](Oc1ccc(cc1C(=O)N1CCN(CC1)c1ncc(cc1F)C(F)(F)F)S(C)(=O)=O)C(F)(F)F

Molecular Formula

C21H20F7N3O4S

Molecular Weight

543.46

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Bitopertin

Bitopertin has been used in trials studying the treatment of Schizophrenia and Obsessive-Compulsive Disorder.

CAS Number	845614-11-1
PubChem CID	24946690
IUPAC Name	[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
Molecular Formula	C21H20F7N3O4S
Molecular Weight	543.5
XLogP	4
Topological Polar Surface Area	88.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	5
Heavy Atom Count	36
Formal Charge	0
Complexity	872

SMILES

C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)F

InChI

InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1

InChIKey

YUUGYIUSCYNSQR-LBPRGKRZSA-N

Chemical Structure

2D Structure

CAS: 845614-11-1

CID: 24946690

Formula: C21H20F7N3O4S

MW: 543.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	543.5
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	5
Exact Mass	543.10627444
Monoisotopic Mass	543.10627444
Topological Polar Surface Area	88.2 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	872
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

Alternative Products

Catalog	Name
A3242-100	Bitopertin
A15021-25	Bitopertin 25mg
A15021-2	Bitopertin 2mg
HY-10809R-01	Bitopertin (Standard)
CS-T-99353	Bitopertin-d8
A15021-100	Bitopertin 100mg
A15021-50	Bitopertin 50mg
A15021-10	Bitopertin 10mg

Bitopertin

Chemical Information

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