General Information of the Compound
| Compound ID |
CP0450950
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| Compound Name |
N'-[(2S)-1-[2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-1-azaspiro[5.5]undecan-1-yl]ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
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| Formula |
C55H96ClN9O17
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| Molecular Weight |
1190.872
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| Canonical SMILES |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCN1CCC(CC11CCCCC1)NC(=O)C(=O)Nc1ccc(Cl)cc1
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| InChI |
InChI=1S/C55H96ClN9O17/c1-71-22-23-73-26-27-75-30-31-77-34-35-79-38-39-81-42-43-82-41-40-80-37-36-78-33-32-76-29-28-74-25-24-72-21-18-59-49(66)11-12-50(67)64-48(6-5-16-61-54(57)58)51(68)60-17-20-65-19-13-47(44-55(65)14-3-2-4-15-55)63-53(70)52(69)62-46-9-7-45(56)8-10-46/h7-10,47-48H,2-6,11-44H2,1H3,(H,59,66)(H,60,68)(H,62,69)(H,63,70)(H,64,67)(H4,57,58,61)/t47?,48-/m0/s1
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| InChIKey |
WCMBRTMPYCXUGM-HOMNMMCZSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound