Details of the Drug

General Information of Drug (ID: DMEO6A5)

Drug Name
S-9977
Synonyms S-9977-2
Indication
Disease Entry ICD 11 Status REF
Cognitive impairment 6D71 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 456
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 6
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C20H34ClN7O3
IUPAC Name
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)propyl]piperazine-1-carboxamide;hydrochloride
Canonical SMILES
CCN(CC)C(=O)N1CCN(CC1)CCCC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C.Cl
InChI
InChI=1S/C20H33N7O3.ClH/c1-6-26(7-2)20(30)27-13-11-25(12-14-27)10-8-9-15-21-17-16(22(15)3)18(28)24(5)19(29)23(17)4;/h6-14H2,1-5H3;1H
InChIKey
GVHZRDKDUVIRNY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
132156
CAS Number
138472-18-1
TTD ID
D0F3FB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cognitive impairment
ICD Disease Classification 6D71
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001724)
2 Xanthine derivatives IBMX and S-9977-2 potentiate transmission at an Aplysia central cholinergic synapse. Brain Res. 1992 Jul 17;586(1):78-85.