Compound ID	CDAMM00180
Common name	N-[4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide
IUPAC name	N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide
Molecular formula	C₁₉H₂₄N₆O₃S

Experimental data

Retention time	36.21
Adduct	[M+NH4]+
Actual mz	434.197
Theoretical mz	434.197
Error	0.96
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9283

Identifiers and class information

Inchi key	UPIXKFGPHPSDES-UHFFFAOYSA-N
Smiles	CN(C)CC1=CN(N=N1)CC2CC(C(C2O)O)NC(=O)C3=NC4=CC=CC=C4S3
Superclass	Organoheterocyclic compounds
Class	Benzothiazoles

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	162855613
PlantCyc ID
UNPD ID
Coconut ID	CNP0118389
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)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	416.497
Computed dipole moment(dipole)	8.455
Total solvent accessible surface area (SASA)	751.41
Hydrophobic component of SASA (FOSA)	299.378
Hydrophilic component of SASA (FISA)	187.048
Pie component of the SASA (PISA)	222.882
Weakly polar component of the SASA (WPSA)	42.102
Total solvent accesible volume (volume)	1317.38
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	11.9
Free energy of solvation of dipole (dip^2/V)	0.0542609
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0274303
Globularity descriptor (glob)	0.773443
Predicted polarizability in cubic angstroms (QPpolrz)	43.559
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.471
Predicted octanol/gas partition coefficient (QPlogPoct)	26.112
Predicted water/gas partition coefficient (QPlogPw)	18.681
Predicted octanol/water partition coefficient (QPlogPo/w)	1.012
Predicted aqueous solubility (QPlogS)	-3.424
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.761
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.987
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	41.593
Predicted brain/blood partition coefficient (QPlogBB)	-1.501
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	29.935
Predicted skin permeability, log Kp (QPlogKp)	-5.476
PM3 calculated ionization potential (IP(ev))	9.224
PM3 calculated electron affinity (EA(eV))	1.5
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.445
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	61.845
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)	129.386
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)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q9NWZ3	IRAK4	Interleukin-1 receptor-associated kinase 4	T55398	SEA
O43174	CYP26A1	Cytochrome P450 26A1	T84634	SEA
Q15661	TPSAB1	Tryptase beta-1	T14558	SEA
Q13564	NAE1	NEDD8-activating enzyme E1 regulatory subunit	T01447	SEA
P51684	CCR6	C-C chemokine receptor type 6	T63165	SEA
Q8TBC4	UBA3	NEDD8-activating enzyme E1C	T96311	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T55398	DI0039	Atopic eczema	[ICD-11: EA80]	Q9NWZ3	IRAK4
T55398	DI0109	Cutaneous lupus erythematosus	[ICD-11: EB50-EB5Z]	Q9NWZ3	IRAK4
T55398	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	Q9NWZ3	IRAK4
T55398	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	Q9NWZ3	IRAK4
T55398	DI0351	Psoriasis	[ICD-11: EA90]	Q9NWZ3	IRAK4
T55398	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9NWZ3	IRAK4
T84634	DI0314	Oesophagitis	[ICD-11: DA24]	O43174	CYP26A1
T14558	DI0155	Fungal infection	[ICD-11: 1F29-1F2F]	Q15661	TPSAB1
T14558	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q15661	TPSAB1
T01447	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	Q13564	NAE1
T63165	DI0207	Indeterminate colitis	[ICD-11: DD72]	P51684	CCR6