Details of the Drug

General Information of Drug (ID: DMYTS73)

• Drug Name: Phenyl-N,N-bis(tosylmethyl)methanamine
• Synonyms: CHEMBL399303; phenyl-N,N-bis(tosylmethyl)methanamine; Benzylbis[(4-methylbenzenesulfonyl)methyl]amine; 65950-40-5; AC1MXBV6; SCHEMBL3972986; CTK1I1277; DTXSID60396416; ZINC15776492; BDBM50232467; AKOS027445593; N,N-Bis(tosylmethyl)benzenemethanamine; N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine; Benzenemethanamine, N,N-bis[[(4-methylphenyl)sulfonyl]methyl]-

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 443.6
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C23H25NO4S2
  IUPAC Name: N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine
  Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)CN(CC2=CC=CC=C2)CS(=O)(=O)C3=CC=C(C=C3)C
  InChI: InChI=1S/C23H25NO4S2/c1-19-8-12-22(13-9-19)29(25,26)17-24(16-21-6-4-3-5-7-21)18-30(27,28)23-14-10-20(2)11-15-23/h3-15H,16-18H2,1-2H3
  InChIKey: KQKVTPWQOSNHBI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3787955
  CAS Number: 65950-40-5
  TTD ID: D04OOK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanin-concentrating hormone receptor 1 (MCHR1)	TTX4RTB	MCHR1_HUMAN	Inhibitor	[1]

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
Melanin-concentrating hormone receptor 1 (MCHR1)	DTT	MCHR1	6.98E-01	-0.01	-0.04

References

• [1] Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening. J Med Chem. 2008 Feb 14;51(3):581-8.