BIA 3-335

CAT: 0931-T26797-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T26797-01Size:25 mg

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

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CAS Number

359783-06-5

Target

Transferase, Others

Related Pathways

Metabolism, Others

Bioactivity

BIA 3-335, an inhibition of catechol-O-methyltransferase, could have applications for Parkinson's Disease.

Smiles

O=C(CCN1CCN(CC1)C2=CC=CC(C(F)(F)F)=C2)C3=CC(O)=C(C(N(=O)=O)=C3)O.Cl.Cl

Molecular Formula

C20H22Cl2F3N3O5

Molecular Weight

512.31

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Bia-3-335

inhibits catechol-O-methyltransferase; structure in first source

CAS Number	359783-06-5
PubChem CID	10301218
IUPAC Name	1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
Molecular Formula	C20H22Cl2F3N3O5
Molecular Weight	512.3
Topological Polar Surface Area	110
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Heavy Atom Count	33
Formal Charge	0
Complexity	637

SMILES

C1CN(CCN1CCC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])C3=CC=CC(=C3)C(F)(F)F.Cl.Cl

InChI

InChI=1S/C20H20F3N3O5.2ClH/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13;;/h1-3,10-12,28-29H,4-9H2;2*1H

InChIKey

FWUNZJWHTRFWKD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 359783-06-5

CID: 10301218

Formula: C20H22Cl2F3N3O5

MW: 512.3

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	512.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	511.0888607
Monoisotopic Mass	511.0888607
Topological Polar Surface Area	110 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	637
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
HY-119224	BIA 3-335
USB49896-01	ML-335
6887/10	ML 335
MBS386360-01	KPT 335
MZIP335-PA-1	miRZip-335 anti-miR-335 microRNA construct
A16078-100	KPT 335 100mg
A16078-25	KPT 335 25mg
A22244-50	ML-335 50mg
A22244-5	ML-335 5mg
A22244-2	ML-335 2mg

BIA 3-335

Chemical Information

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