Details of the Drug

General Information of Drug (ID: DMOQMEU)

Drug Name

N-benzyl brucine

Synonyms

BNO

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

485.6

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H33N2O4+
IUPAC Name: (4aR,5aS,8aS,13aS,15aS,15bR)-6-benzyl-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one
Canonical SMILES: COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)CC8=CC=CC=C8)OC
InChI: InChI=1S/C30H33N2O4/c1-34-23-13-21-22(14-24(23)35-2)31-27(33)15-25-28-20-12-26-30(21,29(28)31)9-10-32(26,17-19(20)8-11-36-25)16-18-6-4-3-5-7-18/h3-8,13-14,20,25-26,28-29H,9-12,15-17H2,1-2H3/q+1/t20-,25-,26-,28-,29-,30+,32?/m0/s1
InChIKey: XFMQETLKDRNYRE-QIBSSCBHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor (CHRM)	TTOXS3C	NOUNIPROTAC	Modulator (allosteric modulator)	[2]
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Modulator (allosteric modulator)	[2]

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Molecular Interaction Atlas (MIA)

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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
Muscarinic acetylcholine receptor M3 (CHRM3)	DTT	CHRM3	4.61E-07	-0.59	-0.73

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 332).
2	Subtype-selective positive cooperative interactions between brucine analogues and acetylcholine at muscarinic receptors: radioligand binding studies. Mol Pharmacol. 1998 Mar;53(3):573-89.