N-[7-(butan-2-yl)-2-hydroxy-5-oxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0?,?]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0?,?.0??,??]hexadeca-1(16),9,12,14-tetraene-4-carboxamide



Compound IDCDAMM00219
Common nameN-[7-(butan-2-yl)-2-hydroxy-5-oxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0?,?]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0?,?.0??,??]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
IUPAC nameN-(7-butan-2-yl-2-hydroxy-5-oxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular formulaC32H45N5O4

Experimental data

Retention time35.58
Adduct[M+H]+
Actual mz564.354
Theoretical mz564.354
Error1.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.1702

Identifiers and class information

Inchi keyOPAVODIYXVLOOM-UHFFFAOYSA-N
SmilesCCC(C)C1CN2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O
SuperclassOrganic acids and derivatives
ClassPeptidomimetics

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)2
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)1
Number of rotatable bonds (#rotor)6
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)563.739
Computed dipole moment(dipole)2.763
Total solvent accessible surface area (SASA)893.333
Hydrophobic component of SASA (FOSA)629.511
Hydrophilic component of SASA (FISA)88.07
Pie component of the SASA (PISA)175.753
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1744.33
Number of hydrogen bond donors (donorHB)2.25
Number of hydrogen bond acceptors (accptHB)9.75
Free energy of solvation of dipole (dip^2/V)0.0043756
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0163713
Globularity descriptor (glob)0.784459
Predicted polarizability in cubic angstroms (QPpolrz)61.48
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.8
Predicted octanol/gas partition coefficient (QPlogPoct)28.958
Predicted water/gas partition coefficient (QPlogPw)16.286
Predicted octanol/water partition coefficient (QPlogPo/w)3.895
Predicted aqueous solubility (QPlogS)-4.889
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.73
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.936
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)69.485
Predicted brain/blood partition coefficient (QPlogBB)0.045
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)44.883
Predicted skin permeability, log Kp (QPlogKp)-6.073
PM3 calculated ionization potential (IP(ev))8.108
PM3 calculated electron affinity (EA(eV))-0.082
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)0.792
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)69.759
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)14.151
Van der Waals surface area (PSA)101.983
Number of nitrogen and oxygen atoms (#NandO)9
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
P41595HTR2BSerotonin 2b (5-HT2b) receptorT31204SEA
P08913ADRA2AAlpha-2a adrenergic receptorT11448SEA
P28566HTR1ESerotonin 1e (5-HT1e) receptorT84117SEA
P21728DRD1Dopamine D1 receptorT22118SEA
P18825ADRA2CAdrenergic receptor alpha-2T01777SEA
P47898HTR5ASerotonin 5a (5-HT5a) receptorT15571SEA
P18089ADRA2BAlpha-2b adrenergic receptorT41580SEA
P31391SSTR4Somatostatin receptor 4T62974SEA
P30872SSTR1Somatostatin receptor 1T16633SEA
P49682CXCR3C-X-C chemokine receptor type 3T25315SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T31204DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P41595HTR2B
T31204DI0117Depression[ICD-11: 6A70-6A7Z]P41595HTR2B
T31204DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P41595HTR2B
T31204DI0354Psychotic disorder[ICD-11: 6A20-6A25]P41595HTR2B
T11448DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P08913ADRA2A
T11448DI0317Opioid use disorder[ICD-11: 6C43]P08913ADRA2A
T11448DI0396Substance abuse[ICD-11: 6C40]P08913ADRA2A
T84117DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28566HTR1E
T22118DI0003Abortion[ICD-11: JA00]P21728DRD1
T22118DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21728DRD1
T22118DI0190Hypertension[ICD-11: BA00-BA04]P21728DRD1
T22118DI0331Parkinsonism[ICD-11: 8A00]P21728DRD1
T01777DI0166Glaucoma[ICD-11: 9C61]P18825ADRA2C
T01777DI0190Hypertension[ICD-11: BA00-BA04]P18825ADRA2C
T01777DI0196Hypotension[ICD-11: BA20-BA21]P18825ADRA2C
T01777DI0308Obesity[ICD-11: 5B80-5B81]P18825ADRA2C
T01777DI0310Ocular disease[ICD-11: N.A.]P18825ADRA2C
T01777DI0396Substance abuse[ICD-11: 6C40]P18825ADRA2C
T15571DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P47898HTR5A
T41580DI0396Substance abuse[ICD-11: 6C40]P18089ADRA2B
T62974DI0087Chronic pain[ICD-11: MG30]P31391SSTR4
T62974DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P31391SSTR4
T16633DI0108Cushing syndrome[ICD-11: 5A70]P30872SSTR1
T16633DI0395Stomach cancer[ICD-11: 2B72]P30872SSTR1
T25315DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P49682CXCR3
T25315DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P49682CXCR3
T25315DI0351Psoriasis[ICD-11: EA90]P49682CXCR3
T25315DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P49682CXCR3

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