Details of the Drug

General Information of Drug (ID: DM6PQ8D)

Drug Name

(S,S)-(-)-bis(12)-hupyridone

Synonyms

E12; (s,s)-(-)-n,n'-di-5'-[5',6',7',8'-tetrahydro- 2'(1'h)-quinolynyl]-1,12-diaminododecane dihydrochloride; (S,S)-(-)-bis(12)-hupyridone; AC1L9IVX; CHEMBL519154; BDBM10440; 1h23; 5,5'-(1,12-Dodecanediylbisimino)bis[(5S)-5,6,7,8-tetrahydro-2(1H)-quinolinone]; (5S,5'S)-5,5'-(dodecane-1,12-diyldiimino)di(5,6,7,8-tetrahydroquinolin-2(1H)-one); (5S)-5-[12-[[(5S)-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl]amino]dodecylamino]-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)

494.7

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H46N4O2
IUPAC Name: (5S)-5-[12-[[(5S)-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl]amino]dodecylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
Canonical SMILES: C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4
InChI: InChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1
InChIKey: VFFGYPZORQBRNM-UIOOFZCWSA-N

Cross-matching ID

PubChem CID: 445975
TTD ID: D09DJX

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

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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.