General Information of the Compound
| Compound ID |
CP0793638
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
Cyclo Ac-Cys-Glu-His-D-Phe-(3,4-di-Cl)-Arg-Trp-Gly-Cys-Pro-Pro-Lys-Asp-NH2
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C66H89Cl2N19O16S2
|
||||||||||||||||||
| Molecular Weight |
1539.595
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C66H89Cl2N19O16S2/c1-34(88)78-49-31-104-105-32-50(64(102)87-22-8-14-52(87)65(103)86-21-7-13-51(86)56(94)43(11-4-5-19-69)80-57(95)41(70)27-55(92)93)79-53(89)30-76-58(96)47(25-36-28-75-42-10-3-2-9-38(36)42)84-59(97)44(12-6-20-74-66(71)72)81-61(99)46(24-35-15-16-39(67)40(68)23-35)83-62(100)48(26-37-29-73-33-77-37)85-60(98)45(82-63(49)101)17-18-54(90)91/h2-3,9-10,15-16,23,28-29,33,41,43-52,75H,4-8,11-14,17-22,24-27,30-32,69-70H2,1H3,(H,73,77)(H,76,96)(H,78,88)(H,79,89)(H,80,95)(H,81,99)(H,82,101)(H,83,100)(H,84,97)(H,85,98)(H,90,91)(H,92,93)(H4,71,72,74)/t41-,43-,44-,45+,46-,47+,48-,49+,50-,51-,52-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PIHBUAVCWXDWIB-GGSQWDIVSA-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