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Basic Information
Basic Information
Structure Compound Image
ID TCMI25617
Ingredient name Imazaquin
Formula C17H17N3O3
PubChem CID 54739
InChIKey CABMTIJINOIHOD-UHFFFAOYSA-N
IUPAC name 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid
Canonical SMILES CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C
Isomeric SMILES CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 311.341 Volume 315.188 Density 0.987
nHA 6 nHD 2 nRot 3
nRing 3 MaxRing 10 nHet 6
Eye Irritation 0.018 fChar 0 nRig 18
Flexibility 0.167 Stereo Centers 1 TPSA 91.65
logS -3.0 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) 311.341 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.909
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.043 H-HT 0.777 DILI 0.975
AMES 0.009 Rat Oral Acute Toxicity 0.12 FDAMDD 0.346
Skin Sensitization 0.056 Carcinogencity 0.026 Eye Corrosion 0.003
Eye Irritation 0.018 Respiratory Toxicity 0.946 Bioconcentration Factors 0.168
IGC50 2.295 LC50FM LC50DM 3.498
NR-AR 0.014 NR-AR-LBD 0.006 NR-AhR 0.667
NR-Aromatase 0.011 NR-ER 0.187 NR-ER-LBD 0.008
NR-PPAR-gamma 0.48 SR-ARE 0.287 SR-ATAD5 0.089
SR-HSE 0.174 SR-MMP 0.206
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13233 Leukocyte adhesion deficiency type 1 1.0453019601e-02
TCMD13394 Lipoatrophy 1.3416297735e-02
TCMD05655 Congenital leukocyte adherence deficiency 1.5093889109e-06
TCMD17923 Pancreatic Ductal Adenocarcinoma 1.5788794721e-02
TCMD13393 Lipoatrophic Diabetes Mellitus 1.5884610730e-02
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