NAB815

CAT: 0931-TP3879-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-TP3879-01Size:10 mg

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

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CAS Number

1969250-99-4

Target

TLR, Antibacterial

Related Pathways

Immunology/Inflammation, Microbiology/Virology

Bioactivity

NAB815 is a specific inhibitor of Stx2a (Kd= 0.01 μM) /TLR4 interactions. It inhibits the interaction between neutrophils and Stx2a with an IC50 of 0.057 μg/mL. NAB815 also prevents the formation of extracellular vesicles (EV) containing Stx2 from leukocytes and platelets, reducing its toxicity in cells (Vero cells) and in animal models (CD-1 mice) . Additionally, NAB815 decreases the bacterial load in the kidneys, urine, and bladder of mice infected with Escherichia coli. It is applicable for research in hemolytic uremic syndrome (HUS) .

Smiles

C([C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)N[C@@H](CCN)C(=O)N[C@@]([C@@H](C)O)(C(=O)NCC[C@H](NC([C@H](NC([C@@H](NC([C@@H](NC(CCCCCCC)=O)CCN)=O)[C@@H](C)O)=O)[C@H](C)O)=O)C(=O)N[C@@H](CCN)C(=O)N1)[H])C2=CC=CC=C2

Molecular Formula

C55H94N14O14

Molecular Weight

1175.42

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

octanoyl-Dab-Thr-D-Thr-Dab(1)-Dab-D-Phe-Leu-Abu-Dab-Thr-(1)

CAS Number	1969250-99-4
PubChem CID	178203534
IUPAC Name	N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2R,3S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-benzyl-9-ethyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
Molecular Formula	C55H94N14O14
Molecular Weight	1175.4
XLogP	-0.4
Topological Polar Surface Area	459
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	27
Heavy Atom Count	83
Formal Charge	0
Complexity	2120

SMILES

CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CC)CCN)[C@@H](C)O

InChI

InChI=1S/C55H94N14O14/c1-8-10-11-12-16-19-42(73)60-36(20-24-56)49(77)68-45(33(7)72)55(83)69-44(32(6)71)54(82)64-39-23-27-59-53(81)43(31(5)70)67-50(78)38(22-26-58)62-46(74)35(9-2)61-51(79)40(28-30(3)4)65-52(80)41(29-34-17-14-13-15-18-34)66-47(75)37(21-25-57)63-48(39)76/h13-15,17-18,30-33,35-41,43-45,70-72H,8-12,16,19-29,56-58H2,1-7H3,(H,59,81)(H,60,73)(H,61,79)(H,62,74)(H,63,76)(H,64,82)(H,65,80)(H,66,75)(H,67,78)(H,68,77)(H,69,83)/t31-,32+,33-,35+,36+,37+,38+,39+,40+,41-,43+,44-,45+/m1/s1

InChIKey

LPQMLYAIIARHKZ-CFYHMUDOSA-N

Chemical Structure

2D Structure

CAS: 1969250-99-4

CID: 178203534

Formula: C55H94N14O14

MW: 1175.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1175.4
XLogP3	-0.4
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	27
Exact Mass	1174.70739373
Monoisotopic Mass	1174.70739373
Topological Polar Surface Area	459 Å²
Heavy Atom Count	83
Formal Charge	0
Complexity	2120
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
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
GTR19144685-01	NAB815

NAB815

Chemical Information

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