Details of the Drug

General Information of Drug (ID: DM7BWG5)

Drug Name
5-BODMT
Synonyms 5-N-butyryloxy-N,N-dimethyltryptamine; compound 10 [PMID 21422162]
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) 272.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H24N2O
IUPAC Name
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]pentan-2-one
Canonical SMILES
CCCC(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C
InChI
InChI=1S/C17H24N2O/c1-4-5-15(20)10-13-6-7-17-16(11-13)14(12-18-17)8-9-19(2)3/h6-7,11-12,18H,4-5,8-10H2,1-3H3
InChIKey
OQDBJMBOPCUBGS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
91827360
TTD ID
D03RHW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1E receptor (HTR1E) TTCPG9S 5HT1E_HUMAN Agonist [1]
5-HT 1F receptor (HTR1F) TT0MI3F 5HT1F_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Toward selective drug development for the human 5-hydroxytryptamine 1E receptor: a comparison of 5-hydroxytryptamine 1E and 1F receptor structure-affinity relationships. J Pharmacol Exp Ther. 2011 Jun;337(3):860-7.