N-{3-[2-(methylsulfanyl)ethyl]-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide



Compound IDCDAMM00195
Common nameN-{3-[2-(methylsulfanyl)ethyl]-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide
IUPAC nameN-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
Molecular formulaC23H24N6O4S

Experimental data

Retention time47.97
Adduct[M+H]+
Actual mz481.166
Theoretical mz481.165
Error1.76
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.2483

Identifiers and class information

Inchi keyNGOYNQGGWBCEAM-UHFFFAOYSA-N
SmilesCSCCC1C(=O)NC2=C(C=C(C=C2)NC(=O)CCCN3C(=O)C4=CC=CC=C4N=N3)C(=O)N1
SuperclassOrganoheterocyclic compounds
ClassBenzodiazepines

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)8
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)480.54
Computed dipole moment(dipole)4.481
Total solvent accessible surface area (SASA)815.596
Hydrophobic component of SASA (FOSA)235.377
Hydrophilic component of SASA (FISA)269
Pie component of the SASA (PISA)263.976
Weakly polar component of the SASA (WPSA)47.243
Total solvent accesible volume (volume)1453
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)11.5
Free energy of solvation of dipole (dip^2/V)0.0138162
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0244221
Globularity descriptor (glob)0.760679
Predicted polarizability in cubic angstroms (QPpolrz)49.379
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.749
Predicted octanol/gas partition coefficient (QPlogPoct)27.852
Predicted water/gas partition coefficient (QPlogPw)19.28
Predicted octanol/water partition coefficient (QPlogPo/w)1.985
Predicted aqueous solubility (QPlogS)-5.791
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.237
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.663
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)27.859
Predicted brain/blood partition coefficient (QPlogBB)-2.902
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)18.722
Predicted skin permeability, log Kp (QPlogKp)-4.779
PM3 calculated ionization potential (IP(ev))9.002
PM3 calculated electron affinity (EA(eV))1.388
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.075
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)64.432
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)172.212
Number of nitrogen and oxygen atoms (#NandO)10
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
P08575PTPRCLeukocyte common antigenT43115SEA
P42575CASP2Caspase-2T09128SEA
O14746TERTTelomerase reverse transcriptaseT86052SEA
P17301ITGA2Integrin alpha-2T55293SEA
P01130LDLRLDL receptorT94692SEA
Q9NYN9PTPN13FAP-1 messenger RNAT09672SEA
Q4QXX7MRGPRX2Mas-related gene 2T38187SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T43115DI0012Acute myeloid leukaemia[ICD-11: 2A60]P08575PTPRC
T43115DI0414Transplanted organ/tissue[ICD-11: QB63]P08575PTPRC
T86052DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]O14746TERT
T86052DI0284Myelodysplastic syndrome[ICD-11: 2A37]O14746TERT
T86052DI0326Pancreatic cancer[ICD-11: 2C10]O14746TERT
T55293DI0095Colorectal cancer[ICD-11: 2B91]P17301ITGA2
T55293DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P17301ITGA2
T94692DI0238Lung cancer[ICD-11: 2C25]P01130LDLR

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