Details of the Drug

General Information of Drug (ID: DM94JXH)

Drug Name
Leucettamidine
Synonyms leucettamidine; CHEMBL485054
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) 488.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H24N6O5
IUPAC Name
(5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one
Canonical SMILES
CN1C(=C(N=C1/N=C/2\\C(=O)N(C(=N)N2C)C)CC3=CC4=C(C=C3)OCO4)CC5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C25H24N6O5/c1-29-17(9-15-5-7-19-21(11-15)36-13-34-19)16(8-14-4-6-18-20(10-14)35-12-33-18)27-25(29)28-22-23(32)31(3)24(26)30(22)2/h4-7,10-11,26H,8-9,12-13H2,1-3H3/b26-24?,28-22+
InChIKey
RZKRATQHPLTYSI-GQZUJQTPSA-N
Cross-matching ID
PubChem CID
20704716
TTD ID
D00HYO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene B4 receptor 1 (LTB4R) TTN53ZF LT4R1_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
Leukotriene B4 receptor 1 (LTB4R) DTT LTB4R 3.40E-01 0.21 0.53
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New leukotriene B4 receptor antagonist: leucettamine A and related imidazole alkaloids from the marine sponge Leucetta microraphis. J Nat Prod. 1993 Jan;56(1):116-21.