General Information of the Compound
| Compound ID |
CP0497295
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Ac)]-D-[Amf(Cbm)]-Leu-ILys-Pro-DAla-NH2
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C80H103ClN16O14
|
||||||||||||||||||
| Molecular Weight |
1548.255
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CNC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(C)=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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C80H103ClN16O14/c1-46(2)36-62(71(102)90-61(17-10-11-34-85-47(3)4)79(110)97-35-13-18-69(97)78(109)87-48(5)70(82)101)91-73(104)64(38-51-19-21-54(22-20-51)44-86-80(83)111)93-75(106)66(40-53-26-31-60(32-27-53)88-49(6)99)95-77(108)68(45-98)96-76(107)67(42-56-14-12-33-84-43-56)94-74(105)65(39-52-24-29-59(81)30-25-52)92-72(103)63(89-50(7)100)41-55-23-28-57-15-8-9-16-58(57)37-55/h8-9,12,14-16,19-33,37,43,46-48,61-69,85,98H,10-11,13,17-18,34-36,38-42,44-45H2,1-7H3,(H2,82,101)(H,87,109)(H,88,99)(H,89,100)(H,90,102)(H,91,104)(H,92,103)(H,93,106)(H,94,105)(H,95,108)(H,96,107)(H3,83,86,111)/t48-,61+,62+,63-,64+,65-,66+,67-,68+,69+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BSRUGSNIEQHRCC-RIFWNYGWSA-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