General Information of the Compound
| Compound ID |
CP0953900
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S)-13-((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-7,16-bis(3-amino-3-oxopropyl)-28-(4-aminobutyl)-10-((R)-1-hydroxyethyl)-4,19-bis(2-mercaptopropan-2-yl)-28-methyl-22,25-bis(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C81H108N18O19S2
|
||||||||||||||||||
| Molecular Weight |
1701.996
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C81H108N18O19S2/c1-42(100)65(97-70(110)53(26-29-60(83)102)91-76(116)66(79(3,4)119)89-43(2)101)75(115)94-58(38-50-40-87-52-21-13-12-20-51(50)52)73(113)90-54(27-30-61(84)103)71(111)98-67(80(5,6)120)77(117)95-56(36-44-22-24-46-16-8-10-18-48(46)34-44)72(112)92-57(37-45-23-25-47-17-9-11-19-49(47)35-45)74(114)99-81(7,32-14-15-33-82)78(118)96-55(28-31-64(106)107)69(109)93-59(39-62(85)104)68(108)88-41-63(86)105/h8-13,16-25,34-35,40,42,53-59,65-67,87,100,119-120H,14-15,26-33,36-39,41,82H2,1-7H3,(H2,83,102)(H2,84,103)(H2,85,104)(H2,86,105)(H,88,108)(H,89,101)(H,90,113)(H,91,116)(H,92,112)(H,93,109)(H,94,115)(H,95,117)(H,96,118)(H,97,110)(H,98,111)(H,99,114)(H,106,107)/t42-,53+,54+,55+,56+,57+,58+,59+,65+,66-,67-,81+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NOMJODKAAWQTPZ-MTHCIJNRSA-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