5-[(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-methyl-6-thiazolo[3,2-b][1,2,4]triazolol



Compound IDCDAMM00179
Common name5-[(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-methyl-6-thiazolo[3,2-b][1,2,4]triazolol
IUPAC name5-[(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
Molecular formulaC20H27N5O4S

Experimental data

Retention time28.78
Adduct[M+H]+
Actual mz434.186
Theoretical mz434.186
Error1.03
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score4.8751

Identifiers and class information

Inchi keyXCJCPPSKBDLPAE-UHFFFAOYNA-N
SmilesCC1=NN2C(=C(SC2=N1)C(C3=CC(=C(C=C3)OC)OC)N4CCN(CC4)CCO)O
SuperclassBenzenoids
ClassBenzene and substituted derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)2
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)9
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)433.524
Computed dipole moment(dipole)3.817
Total solvent accessible surface area (SASA)726.544
Hydrophobic component of SASA (FOSA)464.312
Hydrophilic component of SASA (FISA)138.73
Pie component of the SASA (PISA)83.315
Weakly polar component of the SASA (WPSA)40.187
Total solvent accesible volume (volume)1321.41
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)9.7
Free energy of solvation of dipole (dip^2/V)0.0110242
Index of cohesive interaction in solids (ACxDN^.5/SA)0.018881
Globularity descriptor (glob)0.801544
Predicted polarizability in cubic angstroms (QPpolrz)41.745
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.838
Predicted octanol/gas partition coefficient (QPlogPoct)21.865
Predicted water/gas partition coefficient (QPlogPw)13.49
Predicted octanol/water partition coefficient (QPlogPo/w)1.667
Predicted aqueous solubility (QPlogS)-2.261
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.988
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.593
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)29.794
Predicted brain/blood partition coefficient (QPlogBB)-0.523
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)22.541
Predicted skin permeability, log Kp (QPlogKp)-7.044
PM3 calculated ionization potential (IP(ev))8.972
PM3 calculated electron affinity (EA(eV))0.954
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)-0.073
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)63.087
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)101.318
Number of nitrogen and oxygen atoms (#NandO)9
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
Q9GZV3SLC5A7High-affinity choline transporter (by homology)T83143SEA
Q9H1R3MYLK2myosin light chain kinase 2T98198SEA
Q9Y337KLK5Kallikrein 5T11808SEA
P21860ERBB3Receptor tyrosine-protein kinase erbB-3T86350SEA
Q13705ACVR2BActivin receptor type-2BT80338SEA
Q15569TESK1Testis-specific kinase 1T49542SEA
P27037ACVR2AActivin receptor type IIAT47366SEA
Q99640PKMYT1Membrane-associated kinaseT59537SEA
Q9Y2K2SIK3SIK family kinase 3T81830SEA
Q9Y6R4MAP3K4MAPK/ERK kinase kinase 4T78492SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T86350DI0062Breast cancer[ICD-11: 2C60-2C6Y]P21860ERBB3
T86350DI0095Colorectal cancer[ICD-11: 2B91]P21860ERBB3
T86350DI0172Head and neck cancer[ICD-11: 2D42]P21860ERBB3
T86350DI0238Lung cancer[ICD-11: 2C25]P21860ERBB3
T86350DI0246Malignant mesenchymal neoplasm[ICD-11: 2B5D-2B5Y]P21860ERBB3
T86350DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P21860ERBB3
T86350DI0326Pancreatic cancer[ICD-11: 2C10]P21860ERBB3
T86350DI0351Psoriasis[ICD-11: EA90]P21860ERBB3
T86350DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P21860ERBB3
T86350DI0393Squamous cell carcinoma[ICD-11: 2B60-2D01]P21860ERBB3
T80338DI0295Nervous system paraneoplastic/autoimmune disorder[ICD-11: 8E4A]Q13705ACVR2B
T47366DI0012Acute myeloid leukaemia[ICD-11: 2A60]P27037ACVR2A
T47366DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P27037ACVR2A
T81830DI0321Ovarian cancer[ICD-11: 2C73]Q9Y2K2SIK3

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