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
CAS Number
131831-03-3
TTD ID
D03ITI

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.