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Basic Information
Basic Information
Structure Compound Image
ID TCMI27269
Ingredient name Lapatinib
Formula C29H26ClFN4O4S
PubChem CID 208908
InChIKey BCFGMOOMADDAQU-UHFFFAOYSA-N
IUPAC name N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
Canonical SMILES CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
Isomeric SMILES CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 580.13 Volume 552.019 Density 1.051
nHA 8 nHD 2 nRot 11
nRing 5 MaxRing 10 nHet 11
Eye Irritation 0.005 fChar 0 nRig 30
Flexibility 0.367 Stereo Centers 0 TPSA 106.35
logS -6.0 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) 580.13 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.179
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.928 H-HT 0.972 DILI 0.98
AMES 0.307 Rat Oral Acute Toxicity 0.387 FDAMDD 0.949
Skin Sensitization 0.36 Carcinogencity 0.058 Eye Corrosion 0.003
Eye Irritation 0.005 Respiratory Toxicity 0.928 Bioconcentration Factors 2.128
IGC50 5.301 LC50FM LC50DM 6.683
NR-AR 0.007 NR-AR-LBD 0.024 NR-AhR 0.962
NR-Aromatase 0.662 NR-ER 0.128 NR-ER-LBD 0.005
NR-PPAR-gamma 0.543 SR-ARE 0.935 SR-ATAD5 0.762
SR-HSE 0.879 SR-MMP 0.92
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19606 Prostate carcinoma 1.0000965121e-07
TCMD03204 Breast Benign Neoplasm 1.0011509649e-03
TCMD03557 Carcinoma ex pleomorphic adenoma 1.0011509649e-03
TCMD04357 Childhood Acute Lymphocytic Leukemia 1.0011509649e-03
TCMD07200 Dysembryoplastic neuroepithelial tumor 1.0011509649e-03
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