Details of the Drug

General Information of Drug (ID: DM6M8ZX)

Drug Name
Sunepitron
Synonyms
Sunepitron hydrochloride; SUNEPITRON HYDROCHLORIDE; (7S,9aS)-7-(2,5-Dioxopyrrolidin-1-ylmethyl)-2-(2-pyrimidinyl)octahydro-1H-pyrido[1,2-a]pyrazine hydrochloride; (7S,9aS)-1-[2-(2-Pyrimidinyl)perhydropyrido[1,2-a]pyrazin-7-ylmethyl]pyrrolidine-2,5-dione hydrochloride; Sunepitron hydrochloride; CP-93393 (free base); CP-93393-1; 131831-03-3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 329.4
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H23N5O2
IUPAC Name
1-[[(7S,9aS)-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrrolidine-2,5-dione
Canonical SMILES
C1C[C@H]2CN(CCN2C[C@H]1CN3C(=O)CCC3=O)C4=NC=CC=N4
InChI
InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2/t13-,14-/m0/s1
InChIKey
UXWBIYCPUVWKHP-KBPBESRZSA-N
Cross-matching ID
PubChem CID
183092
ChEBI ID
CHEMBL2111058
CAS Number
131831-03-3
TTD ID
D03ITI
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Inhibitor [1]
Adrenergic receptor alpha-1A (ADRA1A) TTNGILX ADA1A_HUMAN Inhibitor [1]
Adrenergic receptor alpha-1B (ADRA1B) TTBRKXS ADA1B_HUMAN Inhibitor [1]
Adrenergic receptor alpha-1D (ADRA1D) TT34BHT ADA1D_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 1A receptor (HTR1A) DTT HTR1A 7.48E-01 -1.45E-04 -5.19E-04
Adrenergic receptor alpha-1A (ADRA1A) DTT ADRA1A 9.43E-01 -0.03 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 An integrated in silico 3D model-driven discovery of a novel, potent, and selective amidosulfonamide 5-HT1A agonist (PRX-00023) for the treatment o... J Med Chem. 2006 Jun 1;49(11):3116-35.