General Information of the Compound
| Compound ID |
CP0430089
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| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(diureidoacetyl)]-D-[Aph(Ac)]-Leu-ILys-Pro-DAla-NH2
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| Structure |
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| Formula |
C82H106ClN19O16
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| Molecular Weight |
1649.32
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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)C(NC(N)=O)NC(N)=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/C82H106ClN19O16/c1-45(2)36-61(71(107)93-60(17-10-11-34-88-46(3)4)80(116)102-35-13-18-68(102)78(114)89-47(5)69(84)106)94-73(109)64(39-51-22-29-58(30-23-51)90-48(6)104)96-75(111)65(40-52-24-31-59(32-25-52)92-79(115)70(100-81(85)117)101-82(86)118)98-77(113)67(44-103)99-76(112)66(42-54-14-12-33-87-43-54)97-74(110)63(38-50-20-27-57(83)28-21-50)95-72(108)62(91-49(7)105)41-53-19-26-55-15-8-9-16-56(55)37-53/h8-9,12,14-16,19-33,37,43,45-47,60-68,70,88,103H,10-11,13,17-18,34-36,38-42,44H2,1-7H3,(H2,84,106)(H,89,114)(H,90,104)(H,91,105)(H,92,115)(H,93,107)(H,94,109)(H,95,108)(H,96,111)(H,97,110)(H,98,113)(H,99,112)(H3,85,100,117)(H3,86,101,118)/t47-,60+,61+,62-,63-,64-,65+,66-,67+,68+/m1/s1
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| InChIKey |
USGCLNRHRPDNIJ-STRMTVNPSA-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