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Immune cell migration-IN-1

CAT: 0804-HY-153565Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-153565Size:1 Each
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Description
Immune cell migration-IN-1 (compound 2) is a potent agent to inhibit immune cell migration. Immune cell migration-IN-1 can be used for research in alleviating dry eye diseases, eczema dermatitis and psoriasis[1].
CAS Number
2316683-71-1
UNSPSC
12352005
Target
Others
Type
Reference compound
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/immune-cell-migration-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=C(C=C2)C(N2C3)=C(C=C1Cl)CN3C(C4=CC=C5C(NC=C5)=C4)=O)N[C@H](C(O)=O)CC6=CC([S](C)(=O)=O)=CC=C6
Molecular Formula
C30H25ClN4O6S
Molecular Weight
605.06
References & Citations
[1]Shen W, et al. Immune cell migration inhibitor. China, CN109721605 A. 2019-05-07.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Immune cell migration-IN-1
CAS Number2316683-71-1
PubChem CID168355660
IUPAC Name(2S)-2-[[6-chloro-10-(1H-indole-6-carbonyl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
Molecular FormulaC30H25ClN4O6S
Molecular Weight605.1
XLogP3.6
Topological Polar Surface Area150
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1160
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=C(C=C3CN(CN4C3=C2C=C4)C(=O)C5=CC6=C(C=C5)C=CN6)Cl
InChI
InChI=1S/C30H25ClN4O6S/c1-42(40,41)21-4-2-3-17(11-21)12-25(30(38)39)33-28(36)26-22-8-10-34-16-35(15-20(27(22)34)13-23(26)31)29(37)19-6-5-18-7-9-32-24(18)14-19/h2-11,13-14,25,32H,12,15-16H2,1H3,(H,33,36)(H,38,39)/t25-/m0/s1
InChIKey
VDUKQVSBHGBMHI-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of Immune cell migration-IN-1
CAS: 2316683-71-1
CID: 168355660
Formula: C30H25ClN4O6S
MW: 605.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight605.1
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass604.1183334
Monoisotopic Mass604.1183334
Topological Polar Surface Area150 Ų
Heavy Atom Count42
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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