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Nangibotide

CAT: 0931-T81707-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T81707-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2014384-91-7
Target
NOD-like Receptor (NLR), Apoptosis, NF-κB, Interleukin
Related Pathways
Immunology/Inflammation, Apoptosis, NF-κB
Bioactivity
Nangibotide, a TREM-1 receptor inhibitor, modulates the innate immune response and has demonstrated the potential to reduce systemic and localized inflammatory reactions in rodent models of myocardial ischemia-reperfusion [1].
Smiles
[C@@H](CC1=CC=C(O)C=C1)(NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC(C)C)N)=O)CCC(N)=O)=O)CCC(O)=O)=O)CCC(O)=O)=O)CC(O)=O)=O)C)=O)=O)CCC(O)=O)=O)C(NCC(N[C@H](C(N[C@@H](CCSC)C(N)=O)=O)CS)=O)=O
Molecular Formula
C54H82N14O22S2
Molecular Weight
1343.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nangibotide

Nangibotide is under investigation in clinical trial NCT04055909 (Efficacy, Safety and Tolerability of Nangibotide in Patients With Septic Shock).

CAS Number2014384-91-7
PubChem CID165360157
IUPAC Name(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC54H83N15O21S2
Molecular Weight1342.5
XLogP-8.3
Topological Polar Surface Area634
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count24
Rotatable Bond Count45
Heavy Atom Count92
Formal Charge0
Complexity2630
SMILES
C[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C54H83N15O21S2/c1-25(2)19-29(55)47(83)65-32(9-13-38(56)71)50(86)66-33(10-14-39(57)72)51(87)67-34(12-16-43(77)78)52(88)69-36(21-44(79)80)53(89)61-26(3)46(82)59-22-40(73)62-31(11-15-42(75)76)49(85)68-35(20-27-5-7-28(70)8-6-27)48(84)60-23-41(74)63-37(24-91)54(90)64-30(45(58)81)17-18-92-4/h5-8,25-26,29-37,70,91H,9-24,55H2,1-4H3,(H2,56,71)(H2,57,72)(H2,58,81)(H,59,82)(H,60,84)(H,61,89)(H,62,73)(H,63,74)(H,64,90)(H,65,83)(H,66,86)(H,67,87)(H,68,85)(H,69,88)(H,75,76)(H,77,78)(H,79,80)/t26-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey
JLOOQDWHNKOITN-DAHMAOPXSA-N
Chemical Structure
2D Structure
2D structure of Nangibotide
CAS: 2014384-91-7
CID: 165360157
Formula: C54H83N15O21S2
MW: 1342.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1342.5
XLogP3-8.3
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count24
Rotatable Bond Count45
Exact Mass1341.53293706
Monoisotopic Mass1341.53293706
Topological Polar Surface Area634 Ų
Heavy Atom Count92
Formal Charge0
Complexity2630
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
CRB1001271-01Nangibotide
MBS5819689Nangibotide TFA
HY-P3211A-01Nangibotide (TFA)
GTR19144799-01Nangibotide scrambled peptide
CRB1001271-01Nangibotide - (Immunology - Antigens/Epitotes/Pools/Librairies)

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