Details of the Drug

General Information of Drug (ID: DMIZVA6)

Drug Name
LEUCETTAMINE A
Synonyms
Leucettamol A; Leucettamine A (lipid); 151124-32-2; AC1O5ZHI; 5,8,11,14,17,20-Triacontahexaene-3,28-diol, 2,29-diamino-, (2R*,3S*,5Z,8Z,11Z,14Z,20Z,28S*,29R*)-(+-)-; 334010-39-8; 5,8,11,14,17,20-Triacontahexaene-3,28-diol, 2,29-diamino-, (2R*,3S*,5Z,8Z,11Z,14Z,20Z,28S*,29R*)-; 5,8,11,14,17,20-Triacontahexaene-3,28-diol, 2,29-diamino-, (2R,3S,5Z,8Z,11Z,14Z,20Z,28S,29R)-rel-
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) 365.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H19N3O4
IUPAC Name
4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine
Canonical SMILES
CN1C(=C(N=C1N)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)
InChIKey
CHUHMZZQHYOKBF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10021742
TTD ID
D0F4EL

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.