Deoxyvasicinone



Compound IDCDAMM00405
Common nameDeoxyvasicinone
IUPAC name2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Molecular formulaC11H10N2O

Experimental data

Retention time20.842
Adduct[M+H]+
Actual mz187.088
Theoretical mz187.087
Error6.47
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.66

Identifiers and class information

Inchi keyVARHXCYGZKSOOO-UHFFFAOYSA-N
SmilesC1CC2=NC3=CC=CC=C3C(=O)N2C1
SuperclassOrganoheterocyclic compounds
ClassDiazanaphthalenes

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)0
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)0
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)186.213
Computed dipole moment(dipole)3.347
Total solvent accessible surface area (SASA)401.172
Hydrophobic component of SASA (FOSA)156.477
Hydrophilic component of SASA (FISA)65.127
Pie component of the SASA (PISA)179.569
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)647.481
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0173064
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.902233
Predicted polarizability in cubic angstroms (QPpolrz)21.473
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.016
Predicted octanol/gas partition coefficient (QPlogPoct)8.922
Predicted water/gas partition coefficient (QPlogPw)6.289
Predicted octanol/water partition coefficient (QPlogPo/w)1.246
Predicted aqueous solubility (QPlogS)-1.725
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.757
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.97
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2389.48
Predicted brain/blood partition coefficient (QPlogBB)0.03
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1268.39
Predicted skin permeability, log Kp (QPlogKp)-2.087
PM3 calculated ionization potential (IP(ev))9.009
PM3 calculated electron affinity (EA(eV))0.494
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)-0.572
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)94.71
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)43.169
Number of nitrogen and oxygen atoms (#NandO)3
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
Q9Y5N1HRH3Histamine H3 receptorT64765SEA
P22303ACHEAcetylcholinesteraseT30082SEA
P34969HTR7Serotonin 7 (5-HT7) receptorT79062SEA
P05164MPOMyeloperoxidaseT23471SEA
P33527ABCC1Multidrug resistance-associated protein 1T11288SEA
O95271TNKSTankyrase-1T83059SEA
P06276BCHEButyrylcholinesteraseT99799SEA
P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
P08236GUSBBeta-glucuronidaseT96413SEA
P42224STAT1Signal transducer and activator of transcription 1-alpha/betaT64205SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P53582METAP1Methionine aminopeptidase 1T42337SEA
Q13564NAE1NEDD8-activating enzyme E1 regulatory subunitT01447SEA
P51532SMARCA4Transcription activator BRG1T69200SEA
Q86U86PBRM1Protein polybromo-1T00973SEA
O95602POLR1ADNA-directed RNA polymerase I subunit RPA1T89530SEA
Q06609RAD51DNA repair protein RAD51 homolog 1T63083SEA
Q6ZQW0INDOL1Indoleamine 2,3-dioxygenase 2T62266SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T64765DI0392Somnolence[ICD-11: MG42]Q9Y5N1HRH3
T30082DI0025Alzheimer disease[ICD-11: 8A20]P22303ACHE
T30082DI0166Glaucoma[ICD-11: 9C61]P22303ACHE
T30082DI0282Myasthenia gravis[ICD-11: 8C6Y]P22303ACHE
T30082DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P22303ACHE
T30082DI0332Pediculosis[ICD-11: 1G00]P22303ACHE
T30082DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P22303ACHE
T79062DI0025Alzheimer disease[ICD-11: 8A20]P34969HTR7
T79062DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34969HTR7
T79062DI0051Bipolar disorder[ICD-11: 6A60]P34969HTR7
T79062DI0117Depression[ICD-11: 6A70-6A7Z]P34969HTR7
T79062DI0265Mild neurocognitive disorder[ICD-11: 6D71]P34969HTR7
T79062DI0331Parkinsonism[ICD-11: 8A00]P34969HTR7
T79062DI0370Schizophrenia[ICD-11: 6A20]P34969HTR7
T23471DI0229Left ventricular failure[ICD-11: BD11]P05164MPO
T23471DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P05164MPO
T11288DI0167Gout[ICD-11: FA25]P33527ABCC1
T83059DI0060Brain cancer[ICD-11: 2A00]O95271TNKS
T83059DI0062Breast cancer[ICD-11: 2C60-2C6Y]O95271TNKS
T83059DI0321Ovarian cancer[ICD-11: 2C73]O95271TNKS
T83059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O95271TNKS
T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE
T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
T96413DI0242Lysosomal disease[ICD-11: 5C56]P08236GUSB
T64205DI0383Skin and skin-structure infection[ICD-11: 1F28-1G0Z]P42224STAT1
T01447DI0284Myelodysplastic syndrome[ICD-11: 2A37]Q13564NAE1
T63083DI0048B-cell lymphoma[ICD-11: 2A86]Q06609RAD51
T63083DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q06609RAD51

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