General Information of the Compound
| Compound ID |
CP0554183
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| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Hor)]-D-Nal-Leu-ILys-Pro-DAla-NH2
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| Structure |
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| Formula |
C85H103ClN16O15
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| Molecular Weight |
1624.309
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)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/C85H103ClN16O15/c1-48(2)37-64(76(108)93-63(20-11-12-35-89-49(3)4)84(116)102-36-14-21-72(102)83(115)90-50(5)74(87)106)94-80(112)68(43-55-23-29-58-17-8-10-19-60(58)39-55)96-79(111)67(41-53-26-32-62(33-27-53)92-75(107)70-45-73(105)101-85(117)100-70)98-82(114)71(47-103)99-81(113)69(44-56-15-13-34-88-46-56)97-78(110)66(40-52-24-30-61(86)31-25-52)95-77(109)65(91-51(6)104)42-54-22-28-57-16-7-9-18-59(57)38-54/h7-10,13,15-19,22-34,38-39,46,48-50,63-72,89,103H,11-12,14,20-21,35-37,40-45,47H2,1-6H3,(H2,87,106)(H,90,115)(H,91,104)(H,92,107)(H,93,108)(H,94,112)(H,95,109)(H,96,111)(H,97,110)(H,98,114)(H,99,113)(H2,100,101,105,117)/t50-,63+,64+,65-,66-,67+,68-,69-,70-,71+,72+/m1/s1
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| InChIKey |
KLRCCGMUXUEWGH-YOUGEYMXSA-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