General Information of the Compound
| Compound ID |
CP0921538
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(DImz)]-D-[Aph(Ac)]-Leu-ILys-Pro-DAla-NH2
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C82H104ClN17O15
|
||||||||||||||||||
| Molecular Weight |
1603.291
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@H]3CNC(=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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C82H104ClN17O15/c1-46(2)36-62(72(105)92-61(17-10-11-34-86-47(3)4)81(114)100-35-13-18-70(100)80(113)88-48(5)71(84)104)93-74(107)65(39-52-22-29-59(30-23-52)89-49(6)102)95-76(109)66(40-53-24-31-60(32-25-53)91-78(111)68-44-87-82(115)99-68)97-79(112)69(45-101)98-77(110)67(42-55-14-12-33-85-43-55)96-75(108)64(38-51-20-27-58(83)28-21-51)94-73(106)63(90-50(7)103)41-54-19-26-56-15-8-9-16-57(56)37-54/h8-9,12,14-16,19-33,37,43,46-48,61-70,86,101H,10-11,13,17-18,34-36,38-42,44-45H2,1-7H3,(H2,84,104)(H,88,113)(H,89,102)(H,90,103)(H,91,111)(H,92,105)(H,93,107)(H,94,106)(H,95,109)(H,96,108)(H,97,112)(H,98,110)(H2,87,99,115)/t48-,61+,62+,63-,64-,65-,66+,67-,68-,69+,70+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MKPGJCFULHSGDD-INUFPQIRSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound