Details of the Drug

General Information of Drug (ID: DMBR1JS)

Drug Name
(S,S)-(-)-bis(10)-hupyridone
Synonyms
E10; (s,s)-(-)-n,n'-di-5'-[5',6',7',8'-tetrahydro- 2'(1'h)-quinolynyl]-1,10-diaminodecane dihydrochloride; (S,S)-(-)-bis(10)-hupyridone; AC1L9IVU; CHEMBL483090; BDBM10439; 1h22; 5,5'-(1,10-Decanediylbisimino)bis[(5S)-5,6,7,8-tetrahydro-2(1H)-quinolinone]; (5S,5'S)-5,5'-(decane-1,10-diyldiimino)di(5,6,7,8-tetrahydroquinolin-2(1H)-one); (5S)-5-[10-[[(5S)-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl]amino]decylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 466.7
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C28H42N4O2
IUPAC Name
(5S)-5-[10-[[(5S)-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl]amino]decylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
Canonical SMILES
C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4
InChI
InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1
InChIKey
CKFAWHBPSZAYLS-ZEQRLZLVSA-N
Cross-matching ID
PubChem CID
445974
CAS Number
286381-86-0
TTD ID
D0Y3LO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Exploiting protein fluctuations at the active-site gorge of human cholinesterases: further optimization of the design strategy to develop extremely... J Med Chem. 2008 Jun 12;51(11):3154-70.