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Basic Information
Basic Information
Structure Compound Image
ID TCMI33556
Ingredient name cyclo[Ala-Phe-Pro-Gly-Leu-His-Phe]
Formula C40H51N9O7
PubChem CID 10327838
InChIKey XROZPEWVOVZNTE-YXKTVTGNSA-N
IUPAC name (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Canonical SMILES CC1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CN=CN4)CC(C)C)CC5=CC=CC=C5
Isomeric SMILES C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CN=CN4)CC(C)C)CC5=CC=CC=C5
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 769.39 Volume 778.569 Density 0.988
nHA 16 nHD 7 nRot 8
nRing 5 MaxRing 24 nHet 16
Eye Irritation 0.004 fChar 0 nRig 49
Flexibility 0.163 Stereo Centers 6 TPSA 223.59
logS -4.0 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) 769.39 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 16 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.165
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.14 H-HT 0.568 DILI 0.778
AMES 0.013 Rat Oral Acute Toxicity 0.909 FDAMDD 0.948
Skin Sensitization 0.219 Carcinogencity 0.044 Eye Corrosion 0.003
Eye Irritation 0.004 Respiratory Toxicity 0.454 Bioconcentration Factors 0.298
IGC50 3.432 LC50FM LC50DM 4.998
NR-AR 0.003 NR-AR-LBD 0.004 NR-AhR 0.001
NR-Aromatase 0.109 NR-ER 0.235 NR-ER-LBD 0.005
NR-PPAR-gamma 0.913 SR-ARE 0.334 SR-ATAD5 0.177
SR-HSE 0.342 SR-MMP 0.654
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD11163 Hypertrophy of kidney 1.0015636382e-05
TCMD11954 Infection in children 1.0015636382e-05
TCMD15851 MYELODYSPLASTIC SYNDROME 1.0026040378e-02
TCMD00527 Acute myelomonocytic leukemia 1.0085497672e-02
TCMD09976 Hand, Foot and Mouth Disease 1.0085497672e-02
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