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
UNII: 05PB82Z52L
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

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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

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.