Details of the Drug

General Information of Drug (ID: DM9SYEP)

Drug Name

1'-tosylspiro[indene-1,4'-piperidine]

Synonyms

CHEMBL341490; SCHEMBL7381332; VRVIZJNFYYAUKC-UHFFFAOYSA-N; ZINC13728182; BDBM50001405; L-342643; 1'-((4-Methylphenyl)sulfonyl)spiro(1H-indene-1,4'-piperidine)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

339.5

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H21NO2S
IUPAC Name: 1'-(4-methylphenyl)sulfonylspiro[indene-1,4'-piperidine]
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)C=CC4=CC=CC=C34
InChI: InChI=1S/C20H21NO2S/c1-16-6-8-18(9-7-16)24(22,23)21-14-12-20(13-15-21)11-10-17-4-2-3-5-19(17)20/h2-11H,12-15H2,1H3
InChIKey: VRVIZJNFYYAUKC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9797987
TTD ID: D0YG0D

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Oxytocin receptor (OTR)	TTSCIUP	OXYR_HUMAN	Inhibitor	[1]
Vasopressin V1a receptor (V1AR)	TT4TFGN	V1AR_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

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
Vasopressin V1a receptor (V1AR)	DTT	AVPR1A	8.89E-04	-0.12	-0.34

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Oral oxytocin antagonists. J Med Chem. 2010 Sep 23;53(18):6525-38.