Details of the Drug

General Information of Drug (ID: DM6H8JM)

Drug Name

Ro-04-6790

Synonyms

Ro 04-6790; 202466-68-0; Ro-04-6790; CHEMBL433461; Ro-046790; 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide; 4-Amino-N-(2,6-bis-methylamino-pyrimidin-4-yl)-benzenesulfonamide; 4-amino-N-(2,6-bis(methylamino)pyrimidin-4-yl)benzenesulfonamide; JELFWSXQTXRMAJ-UHFFFAOYSA-N; Ro 4-6790; NCGC00015885-01; 4-Amino-N-[2,6-bis(methylamino)-4-pyrimidinyl]benzenesulfonamide Dihydrobromide; Lopac-R-140; AC1NSM3L; Biomol-NT_000164; Lopac0_001045; GTPL274; SCHEMBL678897; BPBio1_000551; CTK8E8508; CHEBI:92762; ZINC23472

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)

308.36

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C12H16N6O2S
IUPAC Name: 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide
Canonical SMILES: CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N
InChI: InChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)
InChIKey: JELFWSXQTXRMAJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5312145
ChEBI ID: CHEBI:92762
CAS Number: 202466-68-0
TTD ID: D0P8JA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 6 receptor (HTR6)	TTJS8PY	5HT6R_HUMAN	Inhibitor	[2]

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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 6 receptor (HTR6)	DTT	HTR6	1.23E-05	-0.12	-0.71

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: 274).
2	Indene-based scaffolds. 2. An indole-indene switch: discovery of novel indenylsulfonamides as 5-HT6 serotonin receptor agonists. J Med Chem. 2009 Feb 12;52(3):675-87.