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(R) -cGAS-IN-4

CAT: 0931-T207161-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T207161-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2987886-48-4
Target
CGAS
Related Pathways
Immunology/Inflammation
Bioactivity
(R) -cGAS-IN-4 (Compound 77A*) is the R-enantiomer of cGAS-IN-4, which acts as an orally active inhibitor of cyclic GMP-AMP synthase-adenosine synthase (cGAS) .
Smiles
C[C@@H]1C=2C=3C(NC2CCN1C(=O)C=4N=CC(OCCO)=CN4)=C(Cl)C(Cl)=CC3
Molecular Formula
C19H18Cl2N4O3
Molecular Weight
421.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(R)-cGAS-IN-4
CAS Number2987886-48-4
PubChem CID169197069
IUPAC Name[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone
Molecular FormulaC19H18Cl2N4O3
Molecular Weight421.3
XLogP2.6
Topological Polar Surface Area91.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity563
SMILES
C[C@@H]1C2=C(CCN1C(=O)C3=NC=C(C=N3)OCCO)NC4=C2C=CC(=C4Cl)Cl
InChI
InChI=1S/C19H18Cl2N4O3/c1-10-15-12-2-3-13(20)16(21)17(12)24-14(15)4-5-25(10)19(27)18-22-8-11(9-23-18)28-7-6-26/h2-3,8-10,24,26H,4-7H2,1H3/t10-/m1/s1
InChIKey
AIKATVNPTUCXJK-SNVBAGLBSA-N
Chemical Structure
2D Structure
2D structure of (R)-cGAS-IN-4
CAS: 2987886-48-4
CID: 169197069
Formula: C19H18Cl2N4O3
MW: 421.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.3
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass420.0755958
Monoisotopic Mass420.0755958
Topological Polar Surface Area91.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity563
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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