General Information of the Compound
| Compound ID |
CP0376133
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Hor)]-D-[Amf(Cbm)]-Leu-ILys-Pro-NHEt
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C82H104ClN17O15
|
||||||||||||||||||
| Molecular Weight |
1603.291
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(CNC(N)=O)cc1)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C82H104ClN17O15/c1-7-86-79(112)69-18-13-35-100(69)80(113)60(17-10-11-34-87-48(4)5)91-72(105)61(36-47(2)3)92-74(107)63(38-50-19-21-53(22-20-50)45-88-81(84)114)94-76(109)65(40-52-26-31-59(32-27-52)90-71(104)67-43-70(103)99-82(115)98-67)96-78(111)68(46-101)97-77(110)66(42-55-14-12-33-85-44-55)95-75(108)64(39-51-24-29-58(83)30-25-51)93-73(106)62(89-49(6)102)41-54-23-28-56-15-8-9-16-57(56)37-54/h8-9,12,14-16,19-33,37,44,47-48,60-69,87,101H,7,10-11,13,17-18,34-36,38-43,45-46H2,1-6H3,(H,86,112)(H,89,102)(H,90,104)(H,91,105)(H,92,107)(H,93,106)(H,94,109)(H,95,108)(H,96,111)(H,97,110)(H3,84,88,114)(H2,98,99,103,115)/t60-,61-,62+,63+,64+,65-,66+,67+,68-,69-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SAAWTVRRWMNXKS-OUTFKPDJSA-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