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
Structure
3D MOL 2D MOL
#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
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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 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.