General Information of the Compound
| Compound ID |
CP0440076
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| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Nalpha-Me-Aph(Hor)]-D-[Aph(Ac)]-Leu-ILys-Pro-DAla-NH2
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| Structure |
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| Formula |
C84H106ClN17O16
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| Molecular Weight |
1645.328
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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@@H]2CC(=O)NC(=O)N2)cc1)N(C)C(=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/C84H106ClN17O16/c1-47(2)37-63(75(109)93-62(18-11-12-35-88-48(3)4)83(117)102-36-14-19-70(102)80(114)89-49(5)73(86)107)94-78(112)66(40-53-23-30-60(31-24-53)90-50(6)104)97-81(115)71(43-54-25-32-61(33-26-54)92-74(108)68-44-72(106)100-84(118)99-68)101(8)82(116)69(46-103)98-79(113)67(42-56-15-13-34-87-45-56)96-77(111)65(39-52-21-28-59(85)29-22-52)95-76(110)64(91-51(7)105)41-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,45,47-49,62-71,88,103H,11-12,14,18-19,35-37,39-44,46H2,1-8H3,(H2,86,107)(H,89,114)(H,90,104)(H,91,105)(H,92,108)(H,93,109)(H,94,112)(H,95,110)(H,96,111)(H,97,115)(H,98,113)(H2,99,100,106,118)/t49-,62+,63+,64-,65-,66-,67-,68+,69+,70+,71+/m1/s1
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| InChIKey |
MMXAJEGKYNWBDV-XYSNQRAHSA-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