General Information of the Compound
| Compound ID |
CP0850078
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
Ac-(Glu-Asp-His-Lys)-Asn-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C68H115N21O19
|
||||||||||||||||||
| Molecular Weight |
1530.796
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C68H115N21O19/c1-9-12-18-40(57(98)83-45(23-25-52(93)94)62(103)89-55(37(7)11-3)67(108)88-54(56(71)97)36(6)10-2)80-63(104)46(29-35(4)5)84-59(100)41(19-13-15-26-69)79-58(99)43(21-17-28-76-68(72)73)82-65(106)48(31-50(70)91)86-60(101)42-20-14-16-27-75-51(92)24-22-44(78-38(8)90)61(102)87-49(32-53(95)96)66(107)85-47(64(105)81-42)30-39-33-74-34-77-39/h33-37,40-49,54-55H,9-32,69H2,1-8H3,(H2,70,91)(H2,71,97)(H,74,77)(H,75,92)(H,78,90)(H,79,99)(H,80,104)(H,81,105)(H,82,106)(H,83,98)(H,84,100)(H,85,107)(H,86,101)(H,87,102)(H,88,108)(H,89,103)(H,93,94)(H,95,96)(H4,72,73,76)/t36-,37-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,54-,55-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DJOBFOKXNZHMSX-FHIYLCHNSA-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