General Information of the Compound
| Compound ID |
CP0511362
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[(2S,5S,8R,11S,14S,21S)-21-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[3-(diaminomethylideneamino)propyl]-2-methyl-11-(2-methylpropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,19,22-hexaoxo-1,4,7,10,13,18-hexazacyclodocosane-14-carbonyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C69H88ClN15O12
|
||||||||||||||||||
| Molecular Weight |
1355.009
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)NCCC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C69H88ClN15O12/c1-38(2)31-52-63(92)80-51(68(97)85-30-12-19-57(85)67(96)76-39(3)59(71)88)18-11-28-74-58(87)37-56(84-65(94)54(34-42-22-26-49(70)27-23-42)83-64(93)53(78-41(5)86)35-43-20-24-45-13-6-8-15-47(45)32-43)62(91)77-40(4)60(89)79-50(17-10-29-75-69(72)73)61(90)82-55(66(95)81-52)36-44-21-25-46-14-7-9-16-48(46)33-44/h6-9,13-16,20-27,32-33,38-40,50-57H,10-12,17-19,28-31,34-37H2,1-5H3,(H2,71,88)(H,74,87)(H,76,96)(H,77,91)(H,78,86)(H,79,89)(H,80,92)(H,81,95)(H,82,90)(H,83,93)(H,84,94)(H4,72,73,75)/t39-,40-,50-,51-,52-,53+,54-,55+,56-,57-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RZTWKNFMJPZZKJ-KQOCQLDJSA-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