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SORT1-IN-4

CAT: 0931-T201835-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T201835-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2915675-58-8
Target
Ligands for Target Protein for PROTAC, Others
Related Pathways
Others, PROTAC
Bioactivity
SORT1-IN-4 (compound 6) is a SORT1 inhibitor with the ability to permeate the blood-brain barrier.
Smiles
C(N[C@@H](CCC(C)(C)C)C(O)=O)C1=C2C(N(C)C=C2)=CC=C1.Cl
Molecular Formula
C18H27ClN2O2
Molecular Weight
338.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid;hydrochloride
CAS Number2915675-58-8
PubChem CID167496448
IUPAC Name(2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid;hydrochloride
Molecular FormulaC18H27ClN2O2
Molecular Weight338.9
Topological Polar Surface Area54.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count23
Formal Charge0
Complexity378
SMILES
CC(C)(C)CC[C@@H](C(=O)O)NCC1=C2C=CN(C2=CC=C1)C.Cl
InChI
InChI=1S/C18H26N2O2.ClH/c1-18(2,3)10-8-15(17(21)22)19-12-13-6-5-7-16-14(13)9-11-20(16)4;/h5-7,9,11,15,19H,8,10,12H2,1-4H3,(H,21,22);1H/t15-;/m0./s1
InChIKey
QFDKOSVWHLBIAF-RSAXXLAASA-N
Chemical Structure
2D Structure
2D structure of (2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid;hydrochloride
CAS: 2915675-58-8
CID: 167496448
Formula: C18H27ClN2O2
MW: 338.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass338.1761058
Monoisotopic Mass338.1761058
Topological Polar Surface Area54.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity378
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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