Details of the Drug

General Information of Drug (ID: DMM9X0G)

Drug Name
4-(4-butylpiperidin-1-yl)-1-o-tolylbutan-1-one
Synonyms
4-(4-Butylpiperidin-1-yl)-1-o-tolylbutan-1-one; AC-42; CHEMBL1242950; AC42; GTPL289; SCHEMBL4504348; ANTKBACNWQHQJE-UHFFFAOYSA-N; ZINC2022527; BDBM50326219; AKOS030284249; NCGC00485453-01; gamma-(4-Butylpiperidino)-2'-methylbutyrophenone; L019209; 4-(4-butylpiperdin-1-yl)-1-(2-methylphenyl)butan-1-one; 4-(4-butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one
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): 1 Molecular Weight (mw) 301.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H31NO
IUPAC Name
4-(4-butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one
Canonical SMILES
CCCCC1CCN(CC1)CCCC(=O)C2=CC=CC=C2C
InChI
InChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3
InChIKey
ANTKBACNWQHQJE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9948320
TTD ID
D0T2RY

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 [2]
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [2]
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Inhibitor [2]
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_HUMAN Inhibitor [2]
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Inhibitor [2]
5-HT 4 receptor (HTR4) TT07C3Y 5HT4R_HUMAN Inhibitor [2]
5-HT 7 receptor (HTR7) TTO9X1H 5HT7R_HUMAN Inhibitor [2]
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [2]
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Inhibitor [2]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [2]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [2]
Adrenergic receptor alpha-1A (ADRA1A) TTNGILX ADA1A_HUMAN Inhibitor [2]
Adrenergic receptor alpha-1B (ADRA1B) TTBRKXS ADA1B_HUMAN Inhibitor [2]
Adrenergic receptor alpha-1D (ADRA1D) TT34BHT ADA1D_HUMAN Inhibitor [2]
Adrenergic receptor alpha-2A (ADRA2A) TTWG9A4 ADA2A_HUMAN Inhibitor [2]
Adrenergic receptor beta-1 (ADRB1) TTR6W5O ADRB1_HUMAN Inhibitor [2]
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_HUMAN Inhibitor [2]
Dopamine D1 receptor (D1R) TTZFYLI DRD1_HUMAN Inhibitor [2]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [2]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Inhibitor [2]
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [2]
Endothelin A receptor (EDNRA) TTKRD0G EDNRA_HUMAN Inhibitor [2]
Gastrin/cholecystokinin type B receptor (CCKBR) TTVFO0U GASR_HUMAN Inhibitor [2]
Glucocorticoid receptor messenger RNA (GCR mRNA) TTOZRK6 GCR_HUMAN Inhibitor [2]
Histamine H1 receptor (H1R) TTTIBOJ HRH1_HUMAN Inhibitor [2]
Histamine H2 receptor (H2R) TTQHJ1K HRH2_HUMAN Inhibitor [2]
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Inhibitor [2]
Melanocortin receptor 4 (MC4R) TTD0CIQ MC4R_HUMAN Inhibitor [2]
Melatonin receptor type 1A (MTNR1A) TT0WAIE MTR1A_HUMAN Inhibitor [2]
Muscarinic acetylcholine receptor M1 (CHRM1) TTZ9SOR ACM1_HUMAN Inhibitor [3]
Muscarinic acetylcholine receptor M2 (CHRM2) TTYEG6Q ACM2_HUMAN Inhibitor [2]
Muscarinic acetylcholine receptor M3 (CHRM3) TTQ13Z5 ACM3_HUMAN Inhibitor [2]
Muscarinic acetylcholine receptor M4 (CHRM4) TTQ3JTF ACM4_HUMAN Inhibitor [2]
Muscarinic acetylcholine receptor M5 (CHRM5) TTH18TF ACM5_HUMAN Inhibitor [2]
Neuronal acetylcholine receptor alpha-4 (CHRNA4) TT4H1MQ ACHA4_HUMAN Inhibitor [2]
Neuronal acetylcholine receptor beta-2 (CHRNB2) TT5KPZR ACHB2_HUMAN Inhibitor [2]
Neuropeptide Y receptor type 1 (NPY1R) TTRK9JT NPY1R_HUMAN Inhibitor [2]
Neurotensin receptor type 1 (NTSR1) TTTUMEP NTR1_HUMAN Inhibitor [2]
Norepinephrine transporter (NET) TTAWNKZ SC6A2_HUMAN Inhibitor [2]
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Inhibitor [2]
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [2]
Substance-K receptor (TACR2) TTYO0A3 NK2R_HUMAN Inhibitor [2]
Substance-P receptor (TACR1) TTZPO1L NK1R_HUMAN Inhibitor [2]
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
Dopamine D1 receptor (D1R) DTT DRD1 8.99E-01 -0.06 -0.3
Muscarinic acetylcholine receptor M1 (CHRM1) DTT CHRM1 5.59E-01 0.19 0.41
Muscarinic acetylcholine receptor M2 (CHRM2) DTT CHRM2 5.59E-01 0.19 0.41
Dopamine transporter (DAT) DTT SLC6A3 1.08E-03 -3.08 -1.99
Histamine H1 receptor (H1R) DTT HRH1 6.74E-01 0.13 0.43
5-HT 1A receptor (HTR1A) DTT HTR1A 5.70E-01 -0.13 -0.53
Adenosine A1 receptor (ADORA1) DTT ADORA1 7.60E-01 -0.12 -0.48
Dopamine D2 receptor (D2R) DTT DRD2 2.20E-03 -0.51 -1.35
Neuronal acetylcholine receptor beta-2 (CHRNB2) DTT CHRNB2 3.22E-01 -0.05 -0.24
Dopamine D3 receptor (D3R) DTT DRD3 2.84E-03 0.13 2
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
5-HT 4 receptor (HTR4) DTT HTR4 6.16E-01 -0.03 -0.24
Molecular Expression Atlas (MEA) 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: 289).
2 Discovery of N-{1-[3-(3-oxo-2,3-dihydrobenzo[1,4]oxazin-4-yl)propyl]piperidin-4-yl}-2-phenylacetamide (Lu AE51090): an allosteric muscarinic M1 rec... J Med Chem. 2010 Sep 9;53(17):6386-97.
3 Pharmacological comparison of muscarinic ligands: historical versus more recent muscarinic M1-preferring receptor agonists. Eur J Pharmacol. 2009 Mar 1;605(1-3):53-6.