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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 393.5
  Topological Polar Surface Area (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: CHEBI:64131
  CAS Number: 102392-05-2
  TTD ID: D0L9SN

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 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

References

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• [5] 2011 FDA drug approvals. Nat Rev Drug Discov. 2012 Feb 1;11(2):91-4.
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• [8] Urapidil. A reappraisal of its use in the management of hypertension. Drugs. 1998 Nov;56(5):929-55.
• [9] Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
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• [11] Clinical pipeline report, company report or official report of Jazz Pharmaceuticals.