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]
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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
DrugBank ID: DB06506
TTD ID: D03FKF
INTEDE ID: DR1405

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]

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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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.