BI-78D3

CAT: 0957-S8201-02Size: 25 mgDry Ice: YesHazardous: No

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CAT#:0957-S8201-02Size:25 mg

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

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Description

BI-78D3 is a competitive JNK inhibitor with IC50 of 280 nM that displays > 100 fold selectivity over p38α and no activity at mTOR and PI-3K.

CAS Number

883065-90-5

Target

JNK

Activity

MAPK

Molecular Formula

C13H9N5O5S2

Storage Conditions

2 years -80 in solvent

Chemical Information

BI-78D3

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-2-thiazolyl)thio]-1H-1,2,4-triazol-5-one is an aryl sulfide.

CAS Number	883065-90-5
PubChem CID	2747117
IUPAC Name	4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one
Molecular Formula	C13H9N5O5S2
Molecular Weight	379.4
XLogP	2.7
Topological Polar Surface Area	175
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	588

SMILES

C1COC2=C(O1)C=CC(=C2)N3C(=O)NN=C3SC4=NC=C(S4)[N+](=O)[O-]

InChI

InChI=1S/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)

InChIKey

QFRLDZGQEZCCJZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 883065-90-5

CID: 2747117

Formula: C13H9N5O5S2

MW: 379.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	379.4
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	379.00451075
Monoisotopic Mass	379.00451075
Topological Polar Surface Area	175 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	588
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	1
Compound Is Canonicalized	Yes

Catalog	Name
T6784-01	BI-78D3
3314/50	BI 78D3