General Information of the Compound
| Compound ID |
CP0448875
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| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Dhp)]-D-[Aph(Ac)]-Leu-ILys-Pro-DAla-NH2
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| Structure |
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| Formula |
C83H102ClN17O16
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| Molecular Weight |
1629.285
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)c2c[nH]c(=O)[nH]c2=O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C83H102ClN17O16/c1-46(2)36-63(74(108)93-62(17-10-11-34-87-47(3)4)82(116)101-35-13-18-70(101)81(115)89-48(5)71(85)105)94-76(110)66(39-52-22-29-59(30-23-52)90-49(6)103)96-78(112)67(40-53-24-31-60(32-25-53)92-72(106)61-44-88-83(117)100-73(61)107)98-80(114)69(45-102)99-79(113)68(42-55-14-12-33-86-43-55)97-77(111)65(38-51-20-27-58(84)28-21-51)95-75(109)64(91-50(7)104)41-54-19-26-56-15-8-9-16-57(56)37-54/h8-9,12,14-16,19-33,37,43-44,46-48,62-70,87,102H,10-11,13,17-18,34-36,38-42,45H2,1-7H3,(H2,85,105)(H,89,115)(H,90,103)(H,91,104)(H,92,106)(H,93,108)(H,94,110)(H,95,109)(H,96,112)(H,97,111)(H,98,114)(H,99,113)(H2,88,100,107,117)/t48-,62+,63+,64-,65-,66-,67+,68-,69+,70+/m1/s1
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| InChIKey |
YEXBOHATWVZVPO-YHSALVGYSA-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