General Information of the Compound
| Compound ID |
CP0511262
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| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Hor)]-D-Pal-Leu-ILys-Pro-DAla-NH2
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| Structure |
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| Formula |
C80H100ClN17O15
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| Molecular Weight |
1575.237
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)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/C80H100ClN17O15/c1-45(2)34-59(71(104)89-58(18-9-10-32-85-46(3)4)79(112)98-33-13-19-67(98)78(111)86-47(5)69(82)102)90-75(108)63(39-52-14-11-30-83-42-52)92-74(107)62(37-50-23-28-57(29-24-50)88-70(103)65-41-68(101)97-80(113)96-65)94-77(110)66(44-99)95-76(109)64(40-53-15-12-31-84-43-53)93-73(106)61(36-49-21-26-56(81)27-22-49)91-72(105)60(87-48(6)100)38-51-20-25-54-16-7-8-17-55(54)35-51/h7-8,11-12,14-17,20-31,35,42-43,45-47,58-67,85,99H,9-10,13,18-19,32-34,36-41,44H2,1-6H3,(H2,82,102)(H,86,111)(H,87,100)(H,88,103)(H,89,104)(H,90,108)(H,91,105)(H,92,107)(H,93,106)(H,94,110)(H,95,109)(H2,96,97,101,113)/t47-,58+,59+,60-,61-,62+,63-,64-,65-,66+,67+/m1/s1
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| InChIKey |
FFIYISLDYYMTAR-KMPPMTKRSA-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