Details of the Drug

General Information of Drug (ID: DMML3J4)

Drug Name
NAN-190
Synonyms
NAN-190; Nan 190; NAN190; SJDOMIRMMUGQQK-UHFFFAOYSA-N; CHEMBL8618; CHEBI:64131; 2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)isoindoline-1,3-dione; 1-(2-methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine; 2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione; 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione; 2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-isoindole-1,3-dione; 1-(2-methoxyphenyl)-4-[4-(2-phthalimido)butyl]piperazine
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 393.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H27N3O3
IUPAC Name
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
Canonical SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
InChIKey
SJDOMIRMMUGQQK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4431
ChEBI ID
CHEMBL8618
CAS Number
102392-05-2
TTD ID
D0L9SN
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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 Antagonist [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 7.49E-01 -0.02 -0.06
5-HT 1A receptor (HTR1A) DTT HTR1A 3.45E-01 -0.02 -0.14
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Influence of 5-HT1A receptor antagonism on plus-maze behaviour in mice. II. WAY 100635, SDZ 216-525 and NAN-190. Pharmacol Biochem Behav. 1997 Oct;58(2):593-603.