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 TCMI27156
Ingredient name (2s)-1-(1h-Indol-3-Yl)-3-{[5-(3-Methyl-1h-Indazol-5-Yl)pyridin-3-Yl]oxy}propan-2-Amine
Formula C24H23N5O
PubChem CID 10172943
InChIKey YWTBGJGMTBHQTM-IBGZPJMESA-N
IUPAC name (2S)-1-(1H-indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan-2-amine
Canonical SMILES CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OCC(CC4=CNC5=CC=CC=C54)N
Isomeric SMILES CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 397.5 Volume 415.651 Density 0.956
nHA 6 nHD 4 nRot 6
nRing 5 MaxRing 9 nHet 6
Eye Irritation 0.01 fChar 0 nRig 26
Flexibility 0.231 Stereo Centers 1 TPSA 92.61
logS -4.0 logP logD 4.0
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) 397.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.397
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.759 H-HT 0.784 DILI 0.816
AMES 0.773 Rat Oral Acute Toxicity 0.6 FDAMDD 0.97
Skin Sensitization 0.57 Carcinogencity 0.055 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.96 Bioconcentration Factors 1.694
IGC50 4.845 LC50FM LC50DM 5.77
NR-AR 0.219 NR-AR-LBD 0.009 NR-AhR 0.977
NR-Aromatase 0.98 NR-ER 0.276 NR-ER-LBD 0.626
NR-PPAR-gamma 0.008 SR-ARE 0.88 SR-ATAD5 0.56
SR-HSE 0.681 SR-MMP 0.771
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD23386 Transitory tachypnea of newborn 1.0004675586e-02
TCMD01401 AMYOTROPHIC LATERAL SCLEROSIS 1 1.0019981239e-02
TCMD01694 Anterior Wall Myocardial Infarction 1.0019981239e-02
TCMD01781 Aortic Valve Insufficiency 1.0041703649e-03
TCMD23164 Thyroid Hormone Metabolism, Abnormal 1.0082092699e-02
  • «
  • 1
  • 2
  • 3
  • …
  • 272
  • »
BACK