Cimipronidine



Compound IDCDAMM00307
Common nameCimipronidine
IUPAC name2-(1-carbamimidoylpyrrolidin-2-yl)acetic acid
Molecular formulaC7H13N3O2

Experimental data

Retention time11.162
Adduct[M+H]+
Actual mz172.108
Theoretical mz172.108
Error0.27
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.9

Identifiers and class information

Inchi keyVYKGYAQKCAHXKR-UHFFFAOYNA-N
SmilesO=C(O)CC1N(C(=N)N)CCC1
SuperclassOrganoheterocyclic compounds
ClassPyrrolidines

Plant source

  • Pedalium murex L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)1
    Number of carboxylic acid groups (#acid)1
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)3
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)171.199
    Computed dipole moment(dipole)5.341
    Total solvent accessible surface area (SASA)376.55
    Hydrophobic component of SASA (FOSA)167.886
    Hydrophilic component of SASA (FISA)208.664
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)602.655
    Number of hydrogen bond donors (donorHB)4
    Number of hydrogen bond acceptors (accptHB)4
    Free energy of solvation of dipole (dip^2/V)0.0473417
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0212455
    Globularity descriptor (glob)0.916337
    Predicted polarizability in cubic angstroms (QPpolrz)16.038
    Predicted hexadecane/gas partition coefficient (QPlogPC16)6.328
    Predicted octanol/gas partition coefficient (QPlogPoct)13.594
    Predicted water/gas partition coefficient (QPlogPw)11.181
    Predicted octanol/water partition coefficient (QPlogPo/w)0.093
    Predicted aqueous solubility (QPlogS)-1.287
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.216
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.078
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)26.348
    Predicted brain/blood partition coefficient (QPlogBB)-1.274
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)12.354
    Predicted skin permeability, log Kp (QPlogKp)-7.14
    PM3 calculated ionization potential (IP(ev))8.538
    PM3 calculated electron affinity (EA(eV))-0.724
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)-0.809
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)52.92
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
    Van der Waals surface area (PSA)108.522
    Number of nitrogen and oxygen atoms (#NandO)5
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)0

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P00734F2ThrombinT94033SEA
    P09960LTA4HLeukotriene A4 hydrolaseT03691SEA
    Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SwissTargetPrediction
    P12955PEPDXaa-Pro dipeptidaseT94823SEA
    O14842FFAR1Free fatty acid receptor 1T25608SEA
    P15086CPB1Carboxypeptidase BT36725SwissTargetPrediction
    P48147PREPProlyl endopeptidaseT86161SEA
    Q9UNI1CELA1Elastase 1T22839SEA
    P15169CPN1Carboxypeptidase N, catalytic subunitT34471SEA
    O43895XPNPEP2Xaa-Pro aminopeptidase 2T68320SEA
    P53602MVDDiphosphomevalonate decarboxylaseT96862SEA
    Q9HAN5TRP1Cationic trypsinogenT27602SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T94033DI0052Bleeding disorder[ICD-11: GA20-GA21]P00734F2
    T94033DI0091Coagulation defect[ICD-11: 3B10]P00734F2
    T94033DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P00734F2
    T94033DI0275Multiple sclerosis[ICD-11: 8A40]P00734F2
    T94033DI0287Myocardial infarction[ICD-11: BA41-BA43]P00734F2
    T94033DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P00734F2
    T94033DI0403Thrombocytopenia[ICD-11: 3B64]P00734F2
    T94033DI0405Thrombosis[ICD-11: DB61-GB90]P00734F2
    T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
    T25608DI0417Type 2 diabetes mellitus[ICD-11: 5A11]O14842FFAR1
    T86161DI0092Coeliac disease[ICD-11: DA95]P48147PREP
    T86161DI0210Influenza[ICD-11: 1E30-1E32]P48147PREP
    T86161DI0238Lung cancer[ICD-11: 2C25]P48147PREP
    T86161DI0265Mild neurocognitive disorder[ICD-11: 6D71]P48147PREP
    T22839DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q9UNI1CELA1
    T22839DI0065Bronchitis[ICD-11: CA20]Q9UNI1CELA1
    T27602DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9HAN5TRP1
    T27602DI0274Multiple myeloma[ICD-11: 2A83]Q9HAN5TRP1

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