Details of the Drug

General Information of Drug (ID: DMW5GI3)

Drug Name
Carbamide derivative 2
Synonyms PMID25470667-Compound-Figure5-19
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 526.5
Topological Polar Surface Area (xlogp) 4.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C27H25F3N4O4
IUPAC Name
2-[6-[5-[(4-ethylphenyl)carbamoylamino]pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
Canonical SMILES
CCC1=CC=C(C=C1)NC(=O)NC2=NC=C(N=C2)C3=CC4=C(C=C3)C(=O)C(CC4)(CC(=O)O)CC(F)(F)F
InChI
InChI=1S/C27H25F3N4O4/c1-2-16-3-6-19(7-4-16)33-25(38)34-22-14-31-21(13-32-22)18-5-8-20-17(11-18)9-10-26(24(20)37,12-23(35)36)15-27(28,29)30/h3-8,11,13-14H,2,9-10,12,15H2,1H3,(H,35,36)(H2,32,33,34,38)
InChIKey
YPGWBIYAJJSEDN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71473500
TTD ID
D0E6KF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 7 receptor (HTR7) TTO9X1H 5HT7R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 7 receptor (HTR7) DTT HTR7 4.97E-02 -0.03 -0.11
5-HT 7 receptor (HTR7) DTT HTR7 3.78E-01 -4.84E-04 -3.66E-03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Acyltransferase inhibitors: a patent review (2010-present).Expert Opin Ther Pat. 2015 Feb;25(2):145-58.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Selective pharmacological blockade of the 5-HT7 receptor attenuates light and 8-OH-DPAT induced phase shifts of mouse circadian wheel running activity. Front Behav Neurosci. 2015 Jan 15;8:453.
4 AVN-101: A Multi-Target Drug Candidate for the Treatment of CNS Disorders. J Alzheimers Dis. 2016 May 25;53(2):583-620.
5 Pharmacological characteristics of ATI-9242, a Novel Atypical Antipsychotic. FASEB J, April, 2010, 24(Meeting Abstract Supplement),773.12.
6 5-HT1A receptor ligands and their therapeutic applications: review of new patents.Expert Opin Ther Pat. 2018 Sep;28(9):679-689.
7 [(3)H]-SB-269970--A selective antagonist radioligand for 5-HT(7) receptors. Br J Pharmacol. 2000 May;130(2):409-17.
8 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.
9 Synthetic studies and pharmacological evaluations on the MDMA ('Ecstasy') antagonist nantenine. Bioorg Med Chem Lett. 2010 Jan 15;20(2):628-31.