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SORT1-IN-2

CAT: 0931-T201444-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T201444-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2854233-44-4
Target
E3 Ligase Ligand-Linker Conjugate, Autophagy, Neurotensin Receptor, Others
Related Pathways
Others, Autophagy, PROTAC, GPCR/G Protein
Bioactivity
SORT1-IN-2 (compound 6) is an inhibitor of SORT1.
Smiles
C([C@@H](C(N[C@@H](CCC(C)(C)C)C(O)=O)=O)NC(C)=O)C=1C=2C(NC1)=CC=CC2
Molecular Formula
C21H29N3O4
Molecular Weight
387.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

US20240217922, Example 6
CAS Number2854233-44-4
PubChem CID166057969
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoic acid
Molecular FormulaC21H29N3O4
Molecular Weight387.5
XLogP2.5
Topological Polar Surface Area111
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity572
SMILES
CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(C)(C)C)C(=O)O
InChI
InChI=1S/C21H29N3O4/c1-13(25)23-18(11-14-12-22-16-8-6-5-7-15(14)16)19(26)24-17(20(27)28)9-10-21(2,3)4/h5-8,12,17-18,22H,9-11H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t17-,18-/m0/s1
InChIKey
GSBCZCUNGGVJCP-ROUUACIJSA-N
Chemical Structure
2D Structure
2D structure of US20240217922, Example 6
CAS: 2854233-44-4
CID: 166057969
Formula: C21H29N3O4
MW: 387.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.5
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass387.21580641
Monoisotopic Mass387.21580641
Topological Polar Surface Area111 Ų
Heavy Atom Count28
Formal Charge0
Complexity572
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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