Details of the Drug

General Information of Drug (ID: DM9ZCWV)

Drug Name
Cyclo[(6-bromotryptophan)arginine]
Synonyms CHEMBL511609; cyclo[(6-bromotryptophan)arginine]
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) 421.3
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H21BrN6O2
IUPAC Name
2-[3-[(2S,5S)-5-[(6-bromo-1H-indol-3-yl)methyl]-3,6-dioxopiperazin-2-yl]propyl]guanidine
Canonical SMILES
C1=CC2=C(C=C1Br)NC=C2C[C@H]3C(=O)N[C@H](C(=O)N3)CCCN=C(N)N
InChI
InChI=1S/C17H21BrN6O2/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/h3-4,7-8,12,14,22H,1-2,5-6H2,(H,23,26)(H,24,25)(H4,19,20,21)/t12-,14-/m0/s1
InChIKey
HVWYYWIRLPBRTO-JSGCOSHPSA-N
Cross-matching ID
PubChem CID
44559159
TTD ID
D00OBS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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 2C receptor (HTR2C) DTT HTR2C 1.02E-02 -0.45 -0.37
5-HT 2C receptor (HTR2C) DTT HTR2C 2.27E-01 0.27 0.6
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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