General Information of the Compound
| Compound ID |
CP0529435
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| Compound Name |
1-N-[2-[2-[[4-[2-[2-[2-[[(E)-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]-4-N-[2-[2-[2-[[N-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide
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| Structure |
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| Formula |
C90H112N18O16
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| Molecular Weight |
1701.996
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| Canonical SMILES |
NCCN(CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
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| InChI |
InChI=1S/C90H112N18O16/c91-41-50-108(51-44-94-79(111)69-29-33-71(34-30-69)81(113)96-46-53-121-57-59-123-55-48-100-89(119)106-87(92)98-42-13-23-75(83(115)102-61-63-25-37-73(109)38-26-63)104-85(117)77(65-15-5-1-6-16-65)66-17-7-2-8-18-66)52-45-95-80(112)70-31-35-72(36-32-70)82(114)97-47-54-122-58-60-124-56-49-101-90(120)107-88(93)99-43-14-24-76(84(116)103-62-64-27-39-74(110)40-28-64)105-86(118)78(67-19-9-3-10-20-67)68-21-11-4-12-22-68/h1-12,15-22,25-40,75-78,109-110H,13-14,23-24,41-62,91H2,(H,94,111)(H,95,112)(H,96,113)(H,97,114)(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H4,92,98,100,106,119)(H4,93,99,101,107,120)/t75-,76-/m1/s1
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| InChIKey |
LWSIXIMCXWLGDB-UVHVAMGRSA-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