Details of the Drug

General Information of Drug (ID: DMO01AG)

Drug Name

SB-258719

Synonyms

SB 258719; SB258719; CHEMBL12264; N,3-dimethyl-N-[(2R)-4-(4-methylpiperidin-1-yl)butan-2-yl]benzenesulfonamide; 195199-95-2; SB-258,719; AC1NSM3U; GTPL281; ZINC7275; SCHEMBL2471088; HY-U00443; BDBM50098550; CS-0035396; SB-258719, > 4-Methyl-1-[(R)-3-methyl-4-(toluene-3-sulfonyl)-pentyl]-piperidine; Benzenesulfonamide, N,3-dimethyl-N-(1-methyl-3-(4-methyl-1-piperidinyl)propyl)-, (R)-; 3,N-Dimethyl-N-[(R)-1-methyl-3-(4-methyl-piperidin-1-yl)-propyl]-benzenesulfonamide

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

338.5

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H30N2O2S
IUPAC Name: N,3-dimethyl-N-[(2R)-4-(4-methylpiperidin-1-yl)butan-2-yl]benzenesulfonamide
Canonical SMILES: CC1CCN(CC1)CC[C@@H](C)N(C)S(=O)(=O)C2=CC=CC(=C2)C
InChI: InChI=1S/C18H30N2O2S/c1-15-8-11-20(12-9-15)13-10-17(3)19(4)23(21,22)18-7-5-6-16(2)14-18/h5-7,14-15,17H,8-13H2,1-4H3/t17-/m1/s1
InChIKey: AGVNHDNTFYHZNL-QGZVFWFLSA-N

Cross-matching ID

PubChem CID: 5312148
CAS Number: 195199-95-2
TTD ID: D0H9QG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 7 receptor (HTR7)	TTO9X1H	5HT7R_HUMAN	Inhibitor	[2]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[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
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

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: 281).
2	Higher-end serotonin receptors: 5-HT(5), 5-HT(6), and 5-HT(7). J Med Chem. 2003 Jul 3;46(14):2795-812.
3	Atropisomeric derivatives of 2',6'-disubstituted (R)-11-phenylaporphine: selective serotonin 5-HT(7) receptor antagonists. J Med Chem. 2001 Apr 26;44(9):1337-40.