General Information of the Compound
| Compound ID |
CP0408217
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| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Hor)]-D-[Amf(Cbm)]-Leu-ILys-Pro-DAla-NH2
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| Structure |
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| Formula |
C83H105ClN18O16
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| Molecular Weight |
1646.316
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(CNC(N)=O)cc1)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/C83H105ClN18O16/c1-46(2)35-61(73(108)93-60(16-9-10-33-88-47(3)4)81(116)102-34-12-17-69(102)80(115)90-48(5)71(85)106)94-75(110)63(37-50-18-20-53(21-19-50)44-89-82(86)117)96-77(112)65(39-52-25-30-59(31-26-52)92-72(107)67-42-70(105)101-83(118)100-67)98-79(114)68(45-103)99-78(113)66(41-55-13-11-32-87-43-55)97-76(111)64(38-51-23-28-58(84)29-24-51)95-74(109)62(91-49(6)104)40-54-22-27-56-14-7-8-15-57(56)36-54/h7-8,11,13-15,18-32,36,43,46-48,60-69,88,103H,9-10,12,16-17,33-35,37-42,44-45H2,1-6H3,(H2,85,106)(H,90,115)(H,91,104)(H,92,107)(H,93,108)(H,94,110)(H,95,109)(H,96,112)(H,97,111)(H,98,114)(H,99,113)(H3,86,89,117)(H2,100,101,105,118)/t48-,60+,61+,62-,63-,64-,65+,66-,67-,68+,69+/m1/s1
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| InChIKey |
MTKAZQNADZPQPB-GSYOYVAPSA-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