General Information of the Compound
| Compound ID |
CP0955457
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(2-amino-2-oxoethyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((3R,6S,9S,15S,18S,21S)-15-(4-acetamidobutyl)-24-amino-18-(2-amino-2-oxoethyl)-6-(4-(2-aminoethoxy)benzyl)-21-carbamoyl-2-mercapto-2,12,12-trimethyl-9-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,24-heptaoxo-5,8,11,14,17,20-hexaazatetracosan-3-yl)pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C81H114N20O20S2
|
||||||||||||||||||
| Molecular Weight |
1752.057
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C81H114N20O20S2/c1-41(102)64(99-73(115)59(39-63(86)108)97-76(118)65(80(6,7)122)90-43(3)104)75(117)95-57(37-48-40-89-51-19-13-12-18-50(48)51)71(113)92-54(28-30-61(84)106)69(111)100-66(81(8,9)123)77(119)96-55(35-44-22-25-49(26-23-44)121-33-31-82)70(112)93-56(36-45-21-24-46-16-10-11-17-47(46)34-45)74(116)101-79(4,5)78(120)98-53(20-14-15-32-88-42(2)103)68(110)94-58(38-62(85)107)72(114)91-52(67(87)109)27-29-60(83)105/h10-13,16-19,21-26,34,40-41,52-59,64-66,89,102,122-123H,14-15,20,27-33,35-39,82H2,1-9H3,(H2,83,105)(H2,84,106)(H2,85,107)(H2,86,108)(H2,87,109)(H,88,103)(H,90,104)(H,91,114)(H,92,113)(H,93,112)(H,94,110)(H,95,117)(H,96,119)(H,97,118)(H,98,120)(H,99,115)(H,100,111)(H,101,116)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,64+,65-,66-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OEIKCEOJZCAIBN-HKRJXKALSA-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