Details of the Drug

General Information of Drug (ID: DM5176Y)

Drug Name

[3H]N-methylspiperone

Synonyms

3-N-Methylspiperone; N-Methylspiperone; N-Methylspiroperidol; 87539-19-3; UNII-5U54JM2T8G; 5U54JM2T8G; CHEMBL267932; 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[45]decan-4-one; 8-(4-(4-Fluorophenyl)-4-oxobutyl)-3-methyl-1-phenyl-1,3,8-triazaspiro(45)decan-4-one; 1,3,8-Triazaspiro(45)decan-4-one, 8-(4-(4-fluorophenyl)-4-oxobutyl)-3-methyl-1-phenyl-; C24H28FN3O2; [3H]methylspiperone; Mespiperone; [3H]methylspiperone; N-METHYLSPIPERONE

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)

409.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C24H28FN3O2
IUPAC Name: 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Canonical SMILES: CN1CN(C2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4
InChI: InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3
InChIKey: QHJLPOSPWKZACG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 119146
CAS Number: 87539-19-3
TTD ID: D0T3IH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Antagonist	[2]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Antagonist	[3]
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_HUMAN	Antagonist	[3]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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: 196).
2	Differential modes of agonist binding to 5-hydroxytryptamine(2A) serotonin receptors revealed by mutation and molecular modeling of conserved residues in transmembrane region 5. Mol Pharmacol. 2000 Nov;58(5):877-86.
3	Nonconserved residues in the second transmembrane-spanning domain of the D(4) dopamine receptor are molecular determinants of D(4)-selective pharmacology. Mol Pharmacol. 2000 Jan;57(1):144-52.