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]
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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
CAS Number: 2169-44-0
TTD ID: D01WWC

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 Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.