Details of the Drug

General Information of Drug (ID: DMVQKMC)

Drug Name

SB-207710

Synonyms

SB207710; SB-207710; CHEMBL114112; (1-butylpiperidin-4-yl)methyl 5-amino-6-iodo-2,3-dihydro-1,4-benzodioxine-8-carboxylate; AC1NSKLR; GTPL257; SCHEMBL2939430; BDBM50327858; 148703-08-6; SB 207710; L008862; (1-butyl-4-piperidinyl)-methyl-8-amino-7-iodo-1,4-benzodioxan-5-carboxyl-ate; (1-Butylpiperidin-4-yl)methyl 8-amino-7-iodo-2,3-dihydrobenzo-[b][1,4]dioxine-5-carboxylate; 8-Amino-7-iodo-2,3-dihydro-benzo[1,4]dioxine-5-carboxylic acid 1-butyl-piperidin-4-ylmethyl ester

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)

474.3

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H27IN2O4
IUPAC Name: (1-butylpiperidin-4-yl)methyl 5-amino-6-iodo-2,3-dihydro-1,4-benzodioxine-8-carboxylate
Canonical SMILES: CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)I
InChI: InChI=1S/C19H27IN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3
InChIKey: FCKKCDRMGKXQDK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5311423
TTD ID: D0B5MU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 4 receptor (HTR4)	TT07C3Y	5HT4R_HUMAN	Inhibitor	[2]

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

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 4 receptor (HTR4)	DTT	HTR4	6.16E-01	-0.03	-0.24

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: 257).
2	Synthesis, structure-affinity relationships, and radiolabeling of selective high-affinity 5-HT4 receptor ligands as prospective imaging probes for ... J Med Chem. 2010 Oct 14;53(19):7035-47.