Compound ID	CDAMM00176
Common name	N-[4-(5-{1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridin-2-yl]methanesulfonamide
IUPAC name	N-[4-[5-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-yl]methanesulfonamide
Molecular formula	C₂₀H₂₀N₆O₃S

Experimental data

Retention time	59.05
Adduct	[M+H]+
Actual mz	425.139
Theoretical mz	425.139
Error	0.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.7578

Identifiers and class information

Inchi key	QGYGAZBGUQXSJG-UHFFFAOYSA-N
Smiles	CS(=O)(=O)NC1=NC=CC(=C1)C2=NOC(=N2)C3CCCN3CC4=CC=C(C=C4)C#N
Superclass	Benzenoids
Class	Benzene and substituted derivatives

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	75131291
PlantCyc ID
UNPD ID
Coconut ID	CNP0113895
LipidMAPS ID
NANPDB ID

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)	0
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	424.476
Computed dipole moment(dipole)	11.181
Total solvent accessible surface area (SASA)	755.637
Hydrophobic component of SASA (FOSA)	255.014
Hydrophilic component of SASA (FISA)	216.702
Pie component of the SASA (PISA)	283.881
Weakly polar component of the SASA (WPSA)	0.04
Total solvent accesible volume (volume)	1312.39
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	12
Free energy of solvation of dipole (dip^2/V)	0.0952516
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0158806
Globularity descriptor (glob)	0.767174
Predicted polarizability in cubic angstroms (QPpolrz)	45.868
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.341
Predicted octanol/gas partition coefficient (QPlogPoct)	24.734
Predicted water/gas partition coefficient (QPlogPw)	17.124
Predicted octanol/water partition coefficient (QPlogPo/w)	0.723
Predicted aqueous solubility (QPlogS)	-4.406
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.021
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.379
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	21.768
Predicted brain/blood partition coefficient (QPlogBB)	-1.794
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	8.746
Predicted skin permeability, log Kp (QPlogKp)	-6.096
PM3 calculated ionization potential (IP(ev))	9.659
PM3 calculated electron affinity (EA(eV))	1.287
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.49
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	55.126
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)	129.455
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
Q9Y5N1	HRH3	Histamine H3 receptor	T64765	SEA
P41594	GRM5	Metabotropic glutamate receptor 5	T99347	SEA
P42785	PRCP	Lysosomal Pro-X carboxypeptidase	T20371	SEA
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SEA
P49327	FASN	Fatty acid synthase	T16514	SEA
P41743	PRKCI	Protein kinase C iota	T83174	SEA
Q9NRA0	SPHK2	Sphingosine kinase 2	T31989	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T64765	DI0392	Somnolence	[ICD-11: MG42]	Q9Y5N1	HRH3
T99347	DI0152	Fragile X chromosome	[ICD-11: LD55]	P41594	GRM5
T99347	DI0331	Parkinsonism	[ICD-11: 8A00]	P41594	GRM5
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1
T16514	DI0096	concerning food/fluid intake symptom	[ICD-11: MG43]	P49327	FASN
T83174	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P41743	PRKCI
T31989	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9NRA0	SPHK2