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ND-2158

CAT: 0931-T28144-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T28144-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1388896-07-8
Target
Others, IRAK
Related Pathways
Immunology/Inflammation, Others, NF-κB
Bioactivity
ND-2158 is a potent and selective inhibitor of IRAK4.
Smiles
C([C@@H](C(N)=O)O)[C@@H]1C=2C=3C(SC2CC1)=NC=NC3O[C@H]4CC[C@@H](CC4)N5CCOCC5
Molecular Formula
C22H30N4O4S
Molecular Weight
446.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-2-Hydroxy-3-((R)-4-((trans-4-morpholinocyclohexyl)oxy)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-5-yl)propanamide
CAS Number1388896-07-8
PubChem CID86343751
IUPAC Name(2S)-2-hydroxy-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
Molecular FormulaC22H30N4O4S
Molecular Weight446.6
XLogP2
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity629
SMILES
C1CC2=C([C@H]1C[C@@H](C(=O)N)O)C3=C(N=CN=C3S2)OC4CCC(CC4)N5CCOCC5
InChI
InChI=1S/C22H30N4O4S/c23-20(28)16(27)11-13-1-6-17-18(13)19-21(24-12-25-22(19)31-17)30-15-4-2-14(3-5-15)26-7-9-29-10-8-26/h12-16,27H,1-11H2,(H2,23,28)/t13-,14?,15?,16+/m1/s1
InChIKey
ZSMULWAVKYFPSS-LMPOIIKSSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-Hydroxy-3-((R)-4-((trans-4-morpholinocyclohexyl)oxy)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-5-yl)propanamide
CAS: 1388896-07-8
CID: 86343751
Formula: C22H30N4O4S
MW: 446.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.6
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass446.19877662
Monoisotopic Mass446.19877662
Topological Polar Surface Area139 Ų
Heavy Atom Count31
Formal Charge0
Complexity629
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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