1-(3-acetylphenyl)-3-({5-[2-methyl-6-(thiophen-2-yl)pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl}methyl)urea



Compound IDCDAMM00193
Common name1-(3-acetylphenyl)-3-({5-[2-methyl-6-(thiophen-2-yl)pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl}methyl)urea
IUPAC name1-(3-acetylphenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
Molecular formulaC26H29N5O2S

Experimental data

Retention time46.49
Adduct[M+H]+
Actual mz476.212
Theoretical mz476.211
Error1.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score4.7742

Identifiers and class information

Inchi keyVNPRPSZAIQIUCD-UHFFFAOYSA-N
SmilesCC1=NC(=CC(=N1)C2CN3CCC2CC3CNC(=O)NC4=CC=CC(=C4)C(=O)C)C5=CC=CS5
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)1
Number of rotatable bonds (#rotor)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)475.607
Computed dipole moment(dipole)10.385
Total solvent accessible surface area (SASA)837.234
Hydrophobic component of SASA (FOSA)377.342
Hydrophilic component of SASA (FISA)114.887
Pie component of the SASA (PISA)301.888
Weakly polar component of the SASA (WPSA)43.117
Total solvent accesible volume (volume)1507.52
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)8
Free energy of solvation of dipole (dip^2/V)0.0715424
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0135132
Globularity descriptor (glob)0.759441
Predicted polarizability in cubic angstroms (QPpolrz)54.492
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.198
Predicted octanol/gas partition coefficient (QPlogPoct)26.51
Predicted water/gas partition coefficient (QPlogPw)15.428
Predicted octanol/water partition coefficient (QPlogPo/w)3.804
Predicted aqueous solubility (QPlogS)-6.349
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.99
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.216
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)160.216
Predicted brain/blood partition coefficient (QPlogBB)-0.501
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)166.495
Predicted skin permeability, log Kp (QPlogKp)-4.252
PM3 calculated ionization potential (IP(ev))8.758
PM3 calculated electron affinity (EA(eV))1.138
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)0.579
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)88.679
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)12.39
Van der Waals surface area (PSA)101.665
Number of nitrogen and oxygen atoms (#NandO)7
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P34913EPHX2Epoxide hydrataseT35734SEA
P48544KCNJ5Kir3.1/Kir3.4T78692SEA
P48051KCNJ6Kir3.1/Kir3.2T17721SEA
Q9UBS0RPS6KB2Ribosomal protein S6 kinase beta-2T42760SEA
P48549KCNJ3Inward rectifier potassium channel Kir3.1T38012SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T78692DI0012Acute myeloid leukaemia[ICD-11: 2A60]P48544KCNJ5
T78692DI0183Hodgkin lymphoma[ICD-11: 2B30]P48544KCNJ5
T42760DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q9UBS0RPS6KB2

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