General Information of the Compound
| Compound ID |
CP0469193
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| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Hor)]-D-[Amf(MeCbm)]-Leu-ILys-Pro-DAla-NH2
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| Structure |
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| Formula |
C84H107ClN18O16
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| Molecular Weight |
1660.343
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| Canonical SMILES |
CNC(=O)NCc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
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| InChI |
InChI=1S/C84H107ClN18O16/c1-47(2)36-62(74(109)94-61(17-10-11-34-89-48(3)4)82(117)103-35-13-18-70(103)81(116)91-49(5)72(86)107)95-76(111)64(38-51-19-21-54(22-20-51)45-90-83(118)87-7)97-78(113)66(40-53-26-31-60(32-27-53)93-73(108)68-43-71(106)102-84(119)101-68)99-80(115)69(46-104)100-79(114)67(42-56-14-12-33-88-44-56)98-77(112)65(39-52-24-29-59(85)30-25-52)96-75(110)63(92-50(6)105)41-55-23-28-57-15-8-9-16-58(57)37-55/h8-9,12,14-16,19-33,37,44,47-49,61-70,89,104H,10-11,13,17-18,34-36,38-43,45-46H2,1-7H3,(H2,86,107)(H,91,116)(H,92,105)(H,93,108)(H,94,109)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H,99,115)(H,100,114)(H2,87,90,118)(H2,101,102,106,119)/t49-,61+,62+,63-,64-,65-,66+,67-,68-,69+,70+/m1/s1
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| InChIKey |
QGLSXLHKCPEGQC-NMLZNVJISA-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