Compound ID	CDAMM00144
Common name	N-methyl-2-(methylsulfanyl)-N,8-diphenylpyrazolo[1,5-a][1,3,5]triazin-4-amine
IUPAC name	N-methyl-2-methylsulfanyl-N,8-diphenylpyrazolo[1,5-a][1,3,5]triazin-4-amine
Molecular formula	C₁₉H₁₇N₅S

Experimental data

Retention time	14.04
Adduct	[M+H]+
Actual mz	348.128
Theoretical mz	348.128
Error	0.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.2756

Identifiers and class information

Inchi key	OMSFGTVXKTZFGY-UHFFFAOYSA-N
Smiles	CN(C1=CC=CC=C1)C2=NC(=NC3=C(C=NN32)C4=CC=CC=C4)SC
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	45934621
PlantCyc ID
UNPD ID
Coconut ID	CNP0061888
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	347.437
Computed dipole moment(dipole)	0.437
Total solvent accessible surface area (SASA)	636.407
Hydrophobic component of SASA (FOSA)	143.947
Hydrophilic component of SASA (FISA)	27.809
Pie component of the SASA (PISA)	420.669
Weakly polar component of the SASA (WPSA)	43.982
Total solvent accesible volume (volume)	1111.71
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0001716
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.815503
Predicted polarizability in cubic angstroms (QPpolrz)	40.428
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.997
Predicted octanol/gas partition coefficient (QPlogPoct)	15.211
Predicted water/gas partition coefficient (QPlogPw)	7.102
Predicted octanol/water partition coefficient (QPlogPo/w)	5.311
Predicted aqueous solubility (QPlogS)	-6.148
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.087
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.524
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5397.41
Predicted brain/blood partition coefficient (QPlogBB)	0.212
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5329.52
Predicted skin permeability, log Kp (QPlogKp)	-0.262
PM3 calculated ionization potential (IP(ev))	8.407
PM3 calculated electron affinity (EA(eV))	1.475
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.782
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	36.218
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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
P12931	SRC	Tyrosine-protein kinase SRC	T85943	SEA
P42224	STAT1	Signal transducer and activator of transcription 1-alpha/beta	T64205	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T85943	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P12931	SRC
T85943	DI0220	Ischemia	[ICD-11: 8B10-8B11]	P12931	SRC
T85943	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	P12931	SRC
T85943	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P12931	SRC
T64205	DI0383	Skin and skin-structure infection	[ICD-11: 1F28-1G0Z]	P42224	STAT1