General Information of the Compound
| Compound ID |
CP0453631
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-CF3PhCH2CH2(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C57H69F3N14O8
|
||||||||||||||||||
| Molecular Weight |
1135.263
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccccc1C(F)(F)F)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C57H69F3N14O8/c1-32(2)49(55(81)69-33(3)51(77)72-47(25-39-28-63-31-67-39)56(82)74-20-12-16-40(74)29-65-44(50(61)76)21-35-13-6-5-7-14-35)73-52(78)34(4)68-53(79)45(22-37-26-64-43-19-11-9-17-41(37)43)71-54(80)46(24-38-27-62-30-66-38)70-48(75)23-36-15-8-10-18-42(36)57(58,59)60/h5-11,13-15,17-19,26-28,30-34,40,44-47,49,64-65H,12,16,20-25,29H2,1-4H3,(H2,61,76)(H,62,66)(H,63,67)(H,68,79)(H,69,81)(H,70,75)(H,71,80)(H,72,77)(H,73,78)/t33-,34+,40-,44+,45+,46+,47+,49+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WYBZTUOODLUWJY-HNHGRBGCSA-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