Details of the Drug

General Information of Drug (ID: DMWPBKU)

Drug Name
N-methyllaurotetanine
Synonyms
Lauroscholtzine; N-Methyllaurotetanine; 2169-44-0; Rogersine; NSC 247564; CHEMBL464099; UNII-11558LRZ50; NSC 247506; 11558LRZ50; 1,2,10-Trimethoxy-6a-alpha-aporphin-9-ol; 6a-alpha-APORPHIN-9-OL, 1,2,10-TRIMETHOXY-; 4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)-; Boldine 2-methyl ether; (+)-N-methyl-laurotetanine; AC1L288L; DTXSID60176073; MolPort-003-804-060; ZINC338123; NSC247506; BDBM50250422; NSC247564; AKOS032948666; NSC-247564; NSC-247506; LS-21503; W1151
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) 341.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H23NO4
IUPAC Name
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
Canonical SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC
InChI
InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1
InChIKey
ZFLRVRLYWHNAEC-AWEZNQCLSA-N
Cross-matching ID
PubChem CID
16573
ChEBI ID
CHEMBL464099
CAS Number
2169-44-0
TTD ID
D01WWC
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Inhibitor [1]
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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 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Alkaloids from Eschscholzia californica and their capacity to inhibit binding of [3H]8-Hydroxy-2-(di-N-propylamino)tetralin to 5-HT1A receptors in ... J Nat Prod. 2006 Mar;69(3):432-5.