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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.