Details of the Drug

General Information of Drug (ID: DMPUVFH)

• Drug Name: SDZ 216-525
• Synonyms: Sdz 216-525; Sdz-216-525; 141533-35-9; methyl 4-[4-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperazin-1-yl]-1H-indole-2-carboxylate; SDZ216-525; AC1MI2WY; GTPL78; SCHEMBL1041165; BDBM82367; DTXSID10161757; PDSP2_000563; PDSP1_000565; SDZ-216525; SDZ 216,525; Methyl 4-(4-(4-(1,1,3-trioxo-2H-1,2-benzoisothiazol-2-yl)butyl)-1-piperazinyl)-1H-indole-2-carboxylate; CAS_141533-35-9; L006004; 1H-Indole-2-carboxylic acid, 4-(4-(4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)butyl)-1-piperazinyl)-, methyl ester, S,S-dioxide
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 496.6
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C25H28N4O5S
  IUPAC Name: methyl 4-[4-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperazin-1-yl]-1H-indole-2-carboxylate
  Canonical SMILES: COC(=O)C1=CC2=C(N1)C=CC=C2N3CCN(CC3)CCCCN4C(=O)C5=CC=CC=C5S4(=O)=O
  InChI: InChI=1S/C25H28N4O5S/c1-34-25(31)21-17-19-20(26-21)8-6-9-22(19)28-15-13-27(14-16-28)11-4-5-12-29-24(30)18-7-2-3-10-23(18)35(29,32)33/h2-3,6-10,17,26H,4-5,11-16H2,1H3
  InChIKey: LPPRLWFUMJHAKF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3037456
  CAS Number: 141533-35-9
  TTD ID: D02OKK

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

• [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.