General Information of the Compound
| Compound ID |
CP0556043
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C39H57N13O8S2
|
||||||||||||||||||
| Molecular Weight |
900.102
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C39H57N13O8S2/c1-22-31(53)48-26(14-8-16-45-38(41)42)34(56)52-30(37(59)60)21-62-61-20-29(36(58)50-28(35(57)47-22)19-24-12-6-3-7-13-24)51-33(55)27(15-9-17-46-39(43)44)49-32(54)25(40)18-23-10-4-2-5-11-23/h2-7,10-13,22,25-30H,8-9,14-21,40H2,1H3,(H,47,57)(H,48,53)(H,49,54)(H,50,58)(H,51,55)(H,52,56)(H,59,60)(H4,41,42,45)(H4,43,44,46)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ATGXOPLJQCXJMU-ODKJCKIQSA-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