Logo
  • Home
  • Syndromes
  • Formulas
  • Chinese patent drugs
  • Chinese Medicinal Materials
  • Ingredients
  • Targets
  • Diseases
  • Q&A
  • Tools
    • Data annotation
    • Data Mining
    • Enrichment analysis
    • Network localization and separation
    • Knowledge graph
  • Help
Basic Information
Basic Information
Structure Compound Image
ID TCMI30487
Ingredient name Omipalisib
Formula C25H17F2N5O3S
PubChem CID 25167777
InChIKey CGBJSGAELGCMKE-UHFFFAOYSA-N
IUPAC name 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide
Canonical SMILES COC1=C(C=C(C=N1)C2=CC3=C(C=CN=C3C=C2)C4=CN=NC=C4)NS(=O)(=O)C5=C(C=C(C=C5)F)F
Isomeric SMILES COC1=C(C=C(C=N1)C2=CC3=C(C=CN=C3C=C2)C4=CN=NC=C4)NS(=O)(=O)C5=C(C=C(C=C5)F)F
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 505.1 Volume 473.262 Density 1.067
nHA 8 nHD 1 nRot 6
nRing 5 MaxRing 10 nHet 11
Eye Irritation 0.007 fChar 0 nRig 31
Flexibility 0.194 Stereo Centers 0 TPSA 106.96
logS -5.0 logP logD 2.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 505.1 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.352
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.71 H-HT 0.974 DILI 0.993
AMES 0.063 Rat Oral Acute Toxicity 0.465 FDAMDD 0.956
Skin Sensitization 0.071 Carcinogencity 0.145 Eye Corrosion 0.003
Eye Irritation 0.007 Respiratory Toxicity 0.045 Bioconcentration Factors 1.655
IGC50 4.561 LC50FM LC50DM 6.37
NR-AR 0.238 NR-AR-LBD 0.019 NR-AhR 0.145
NR-Aromatase 0.627 NR-ER 0.244 NR-ER-LBD 0.024
NR-PPAR-gamma 0.967 SR-ARE 0.662 SR-ATAD5 0.005
SR-HSE 0.009 SR-MMP 0.658
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD07680 Enterovirus Infections 1.0016300734e-04
TCMD08061 Epstein-Barr Virus Infections 1.0068284374e-04
TCMD18662 Pheochromocytoma 1.0112313509e-04
TCMD11980 Infectious Lung Disorder 1.0151891970e-07
TCMD07399 ECTRODACTYLY, ECTODERMAL DYSPLASIA, AND CLEFT LIP/PALATE SYNDROME 1 1.0181717151e-13
  • «
  • 1
  • 2
  • 3
  • …
  • 180
  • »
BACK