General Information of the Compound
| Compound ID |
CP0502553
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| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Cbm)]-D-[Aph(Cbm)]-Leu-ILys-Pro-DAla-NH2
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| Structure |
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| Formula |
C78H100ClN17O14
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| Molecular Weight |
1535.216
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(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/C78H100ClN17O14/c1-44(2)35-59(68(100)89-58(16-9-10-33-84-45(3)4)76(108)96-34-12-17-66(96)75(107)85-46(5)67(80)99)90-70(102)62(38-49-21-28-56(29-22-49)87-77(81)109)92-72(104)63(39-50-23-30-57(31-24-50)88-78(82)110)94-74(106)65(43-97)95-73(105)64(41-52-13-11-32-83-42-52)93-71(103)61(37-48-19-26-55(79)27-20-48)91-69(101)60(86-47(6)98)40-51-18-25-53-14-7-8-15-54(53)36-51/h7-8,11,13-15,18-32,36,42,44-46,58-66,84,97H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,80,99)(H,85,107)(H,86,98)(H,89,100)(H,90,102)(H,91,101)(H,92,104)(H,93,103)(H,94,106)(H,95,105)(H3,81,87,109)(H3,82,88,110)/t46-,58+,59+,60-,61-,62-,63+,64-,65+,66+/m1/s1
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| InChIKey |
KQBGQDDWKNJCBC-ZVSGBDDQSA-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