Details of the Drug

General Information of Drug (ID: DMU3D2O)

• Drug Name: BARETTIN
• Synonyms: (-)-Barettine; GBB 1-Z; 104311-70-8; AC1O5Z3U; 606933-69-1

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); 419.3
  Logarithm of the Partition Coefficient (xlogp); 0.8
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C17H19BrN6O2
  IUPAC Name: 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
  Canonical SMILES: C1=CC2=C(C=C1Br)NC=C2/C=C\\3/C(=O)N[C@H](C(=O)N3)CCCN=C(N)N
  InChI: InChI=1S/C17H19BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,6-8,12,22H,1-2,5H2,(H,23,26)(H,24,25)(H4,19,20,21)/b14-6-/t12-/m0/s1
  InChIKey: YYFNNPXWRXQUPR-JVXNRYDGSA-N
• Cross-matching ID:
  PubChem CID: 11177588
  CAS Number: 104311-70-8
  TTD ID: D08OFG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Inhibitor	[1]
5-HT 2C receptor (HTR2C)	TTWJBZ5	5HT2C_HUMAN	Inhibitor	[1]
5-HT 4 receptor (HTR4)	TT07C3Y	5HT4R_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
5-HT 4 receptor (HTR4)	DTT	HTR4	6.16E-01	-0.03	-0.24

References

• [1] Brominated cyclodipeptides from the marine sponge Geodia barretti as selective 5-HT ligands. J Nat Prod. 2006 Oct;69(10):1421-4.