STING-IN-5

CAT: 0804-HY-152034-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-152034-01Size:5 mg

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Description

STING-IN-5 is a potent STING inhibitor, inhibiting LPS-induced NO synthesis in macrophages with an IC50 value of 1.15 μM. STING-IN-5 inhibits the inflammatory response. STING-IN-5 can be used to research anti-inflammatory diseases and sepsis[1].

CAS Number

2920064-17-9

UNSPSC

12352005

Target

STING

Type

Reference compound

Related Pathways

Immunology/Inflammation

Applications

COVID-19-immunoregulation

Field of Research

Inflammation/Immunology

Assay Protocol

https://www.medchemexpress.com/sting-in-5.html

Purity

99.89

Solubility

DMSO : 100 mg/mL (ultrasonic)

Smiles

C[C@H]([C@H](OC(CCSSCCC(NOCC=C)=O)=O)CC[C@@]1([C@@]2([C@@H](C[C@]3(/C4=C(CC/C=C(C)/C)\C(OCC5=CC=CC=C5)=O)[H])O)[H])C)[C@@]1(CC[C@]2(C)[C@@]3(C)C[C@@H]4OC(C)=O)[H]

Molecular Formula

C47H67NO9S2

Molecular Weight

854.17

References & Citations

[1]Long J, et al. Discovery of fusidic acid derivatives as novel STING inhibitors for treatment of sepsis. Eur J Med Chem. 2022 Dec 15;244:114814.

Shipping Conditions

Blue Ice

Storage Conditions

-20°C (Powder, stored under nitrogen)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

Sting-IN-5

CAS Number	2920064-17-9
PubChem CID	171702717
IUPAC Name	benzyl (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-[3-[[3-oxo-3-(prop-2-enoxyamino)propyl]disulfanyl]propanoyloxy]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate
Molecular Formula	C47H67NO9S2
Molecular Weight	854.2
XLogP	8.5
Topological Polar Surface Area	188
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	21
Heavy Atom Count	59
Formal Charge	0
Complexity	1570

SMILES

C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1OC(=O)CCSSCCC(=O)NOCC=C)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(\CCC=C(C)C)/C(=O)OCC5=CC=CC=C5)OC(=O)C)C)O)C

InChI

InChI=1S/C47H67NO9S2/c1-9-24-55-48-40(51)20-25-58-59-26-21-41(52)57-38-19-22-45(6)35(31(38)4)18-23-46(7)43(45)37(50)27-36-42(39(56-32(5)49)28-47(36,46)8)34(17-13-14-30(2)3)44(53)54-29-33-15-11-10-12-16-33/h9-12,14-16,31,35-39,43,50H,1,13,17-29H2,2-8H3,(H,48,51)/b42-34+/t31-,35-,36-,37+,38+,39-,43-,45-,46-,47-/m0/s1

InChIKey

UBXHZHGRHRYYRQ-KBRRQLEJSA-N

Chemical Structure

2D Structure

CAS: 2920064-17-9

CID: 171702717

Formula: C47H67NO9S2

MW: 854.2

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	854.2
XLogP3	8.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	21
Exact Mass	853.42572506
Monoisotopic Mass	853.42572506
Topological Polar Surface Area	188 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	1570
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-175210	STING-IN-16
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HY-163751	STING-IN-9
HY-173326	STING-IN-14
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BA6276-1	STING-IN-5
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BA6273-1	STING-IN-4
T211330-01	STING-IN-16
T210226-01	STING-IN-9
T206089-01	STING-IN-13
T205702-01	STING-IN-11

STING-IN-5

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