I-A09

CAT: 0931-T25516-03Size: 100 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0931-T25516-03Size:100 mg

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

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CAS Number

1143579-76-3

Target

Others, Antibacterial

Related Pathways

Others, Microbiology/Virology

Bioactivity

I-A09 is a noncompetitive mPTPB inhibitor.

Smiles

C(O)(=O)C=1C=C2C(=C(OC2=CC1O)C3=CC=CC=C3)C4=CN(CC(NC5=CC=C(C=C5)N6CCOCC6)=O)N=N4

Molecular Formula

C29H25N5O6

Molecular Weight

539.54

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

6-Hydroxy-3-[1-[2-(4-morpholinoanilino)-2-oxo-ethyl]triazol-4-yl]-2-phenyl-benzofuran-5-carboxylic acid

CAS Number	1143579-76-3
PubChem CID	25262526
IUPAC Name	6-hydroxy-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
Molecular Formula	C29H25N5O6
Molecular Weight	539.5
XLogP	3.9
Topological Polar Surface Area	143
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	40
Formal Charge	0
Complexity	875

SMILES

C1COCCN1C2=CC=C(C=C2)NC(=O)CN3C=C(N=N3)C4=C(OC5=CC(=C(C=C54)C(=O)O)O)C6=CC=CC=C6

InChI

InChI=1S/C29H25N5O6/c35-24-15-25-22(14-21(24)29(37)38)27(28(40-25)18-4-2-1-3-5-18)23-16-34(32-31-23)17-26(36)30-19-6-8-20(9-7-19)33-10-12-39-13-11-33/h1-9,14-16,35H,10-13,17H2,(H,30,36)(H,37,38)

InChIKey

XDUPIYKMBPUQSZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1143579-76-3

CID: 25262526

Formula: C29H25N5O6

MW: 539.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	539.5
XLogP3	3.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	539.18048353
Monoisotopic Mass	539.18048353
Topological Polar Surface Area	143 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	875
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

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I-A09

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