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Basic Information
Basic Information
Structure Compound Image
ID TCMI01940
Ingredient name cyclo[D-Ala-D-Phe-Pro-Gly-D-Leu-Ser-D-Phe]
Formula C37H49N7O8
PubChem CID 21458012
InChIKey VYIVDIARTLHCNH-ILSLXBOYSA-N
IUPAC name (3R,6R,9R,12S,15R,21S)-3,9-dibenzyl-12-(hydroxymethyl)-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)CO)CC(C)C)CC4=CC=CC=C4
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)CO)CC(C)C)CC4=CC=CC=C4
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 719.36 Volume 727.307 Density 0.989
nHA 15 nHD 7 nRot 7
nRing 4 MaxRing 24 nHet 15
Eye Irritation 0.004 fChar 0 nRig 44
Flexibility 0.159 Stereo Centers 6 TPSA 215.14
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) 719.36 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 15 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.19
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.023 H-HT 0.918 DILI 0.595
AMES 0.006 Rat Oral Acute Toxicity 0.075 FDAMDD 0.022
Skin Sensitization 0.091 Carcinogencity 0.007 Eye Corrosion 0.003
Eye Irritation 0.004 Respiratory Toxicity 0.019 Bioconcentration Factors 0.377
IGC50 2.919 LC50FM LC50DM 5.145
NR-AR 0.914 NR-AR-LBD 0.545 NR-AhR 0.006
NR-Aromatase 0.012 NR-ER 0.491 NR-ER-LBD 0.338
NR-PPAR-gamma 0.199 SR-ARE 0.432 SR-ATAD5 0.005
SR-HSE 0.014 SR-MMP 0.273
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12446 Irritable Bowel Syndrome 1.0029639437e-12
TCMD04425 Childhood Glioblastoma 1.0043608425e-08
TCMD01747 Aortic Aneurysm 1.0062944981e-07
TCMD04766 Chronic idiopathic urticaria 1.0100582179e-04
TCMD14308 Manic 1.0119205382e-02
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