Details of the Drug

General Information of Drug (ID: DM47TSV)

Drug Name
repinotan
Synonyms
Repinotan; UNII-05PB82Z52L; 144980-29-0; 05PB82Z52L; Bay-x-3702; Repinotan [INN]; Repinotan (BAYx3702); GTPL95; AC1L55ZL; SCHEMBL678644; CHEMBL1614652; DTXSID80162857; YGYBFMRFXNDIPO-QGZVFWFLSA-N; ZINC1552489; 2-[4-[[(2R)-chroman-2-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one; (-)-2-(4-(((R)-2-Chromanylmethyl)amino)butyl)-1,2-benzisothiazolin-3-one 1,1-dioxide; (-)-2-(4-(((R)-2-Chromanylmethyl)amino)butyl)-1,2-benzisothiazolin-3-one, 1,1-dioxide, (R)-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 400.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H24N2O4S
IUPAC Name
2-[4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
Canonical SMILES
C1CC2=CC=CC=C2O[C@H]1CNCCCCN3C(=O)C4=CC=CC=C4S3(=O)=O
InChI
InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1
InChIKey
YGYBFMRFXNDIPO-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
198757
CAS Number
144980-29-0
UNII
05PB82Z52L
DrugBank ID
DB06506
TTD ID
D03FKF
INTEDE ID
DR1405
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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 [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [3]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
Cytochrome P450 2D6 (CYP2D6) DME CYP2D6 3.40E-01 1.04E-01 7.11E-01
Cytochrome P450 2D6 (CYP2D6) DME CYP2D6 7.43E-01 2.19E-03 1.72E-02
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References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 95).
2 Characterization of the aminomethylchroman derivative BAY x 3702 as a highly potent 5-hydroxytryptamine1A receptor agonist. J Pharmacol Exp Ther. 1998 Mar;284(3):1082-94.
3 Evaluation of interethnic differences in repinotan pharmacokinetics by using population approach. Drug Metab Pharmacokinet. 2006 Feb;21(1):61-9.