3D Structure

2D Descriptor

SMMDB1141

Small molecule name Htt degrader 7
Small molecule synonyms Not Available
Disease involved Huntington Disease (HD)
Disease synonyms HUNTINGTON CHOREA
Disease OMIM ID 143100
Drug target name mutant huntingtin (mHtt)
Mode of action Inhibits RNA protein interaction
Clinical trial status Under Investigation (Click here for more information)
Reference 29366651
PubChem compound ID Not Available
DrugBank ID Not Available
KEGG compound ID Not Available
Targeted pathway Huntington's disease
Drug target synonyms huntingtin
UniProt ID of drug target P42858
UniGene ID of drug target 518450
Target Gene name HTT
Target Gene synonyms HTT, HD, IT15, LOMARS
Target Gene ID 3064
Target sequence Click here to view the sequences
Target Structure (PDB ID) 3IO6
Kd (If available) Not Available [Reference ]
EC50 (If available) Not Available [Reference ]
Ki (If available) Not Available [Reference ]
IC50 (If available) Not Available [Reference ]

3D Structure

2D Structure

2D Descriptor
Molecular formula C53H79N9O7S
Molecular mass 0985.582 (kg/mol)
IUPAC name 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-[1-(dicyclohexylmethyl)-2-[2-[2-[2-[[2-[(E)-[4-(dimethylamino)phenyl]azo]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethoxy]ethylamino]-2-oxo-et hyl]pyrrolidine-2-carboxamide
Canonical SMILES CNC(C)C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C(=O)NC(C(C3CCCCC3)C4CCCCC4)C(=O)NCCOCCOCCOc5ccc6nc(N=Nc7ccc(cc7)N(C)C)sc6c5
Canonical SMARTS [c]1(-[#7](-[#6])-[#6]):[c]:[c]:[c](-[#7]=[#7]-[c]2:[n]:[c](:[c]3):[c](:[c]:[c](-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6](-[#6] (-[#6]-[#6]-[#6]-[#6]4)-[#6]4)-[#7]-[#6](=[#8])-[#6](-[#7]-[#6])-[#6])-[#6]-[#6]5)-[#6]5)-[#6](-[#6]6-[#6]-[#6]-[#6]-[#6]-[#6]6)-[#6]7-[#6]-[#6]-[#6]-[#6]-[#6]7):[c]3):[s]2):[c]:[c]1
InChi(International Chemical Identifier) InChI=1S/C53H79N9O7S/c1-36(54-2)49(63)57-47(39-19-12-7-13-20-39)52(66)62-29-14-21-44(62)50(64)58-48(46(37-15-8-5-9-16-37)38-17-10-6-11-18-38)51(65)55-28-30-67-31-32-68-33-34-69-42-26-27-43-45(35-42)70 -53(56-43)60-59-40-22-24-41(25-23-40)61(3)4/h22-27,35-39,44,46-48,54H,5-21,28-34H2,1-4H3,(H,55,65)(H,57,63)(H,58,64)/b60-59+
LogD (Lipophilicity) 7.682
Molecular solubility 7.682 (mol/L)
Molecular weight 0986.315 (kg/mol)
pKa Value -3.75 0.21 4.5 10.07
# of Hydrogen bond acceptors ( Lipinski ) 016
# of Hydrogen bond donor ( Lipinski ) 04
# of Rings 7
# of Rotatable Bonds (RBN) 024
Molecular polar surface area 0216.42
Molecular surface area 1,033.71
# of Pi-Pi interaction 0
# of double bonds 12
# of chains 13
# of Aromatic rings 16
# of Aromatic bonds 3
Gasteiger charges 1.68e-002 -4.19e-002 -3.3e-002 8.58e-002 -3.3e-002 -4.19e-002 -0.2812 -8.8e-003 -8.8e-003 -0.1484 -0.1223 -4.57e-002 0.214 -0.2203 8.03e-002 4.37e-002 -0.3775 6.22e-002 3.45e-002 -0.3115 0.2325 0.1025 -8.4e-003 -3.61e-002 -5.01e-002 -5.31e-002 -5.33e-002 -5.31e-002 -5.01e-002 -3.61e-002 -5.01e-002 -5.31e-002 -5.33e-002 -5.31e-002 -5.01e-002 -0.2756 -0.3018 0.233 -3.51e-002 -2.41e-002 0.1021 -0.2884 1.5e-002 -0.2756 0.2356 0.1022 -0.3021 0.2291 8.13
Dipole moment
Average bond length
Radius of gyration
Strain energy
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