General Information of the Compound
| Compound ID |
CP0820436
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-((S)-4-amino-1-(2-((R)-1,6-diamino-1-oxohexan-2-ylamino)-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-isobutyl-3-(4-methoxybenzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C81H111N19O21S
|
||||||||||||||||||
| Molecular Weight |
1718.958
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CCCCN)C(N)=O)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C81H111N19O21S/c1-42(2)38-81(5,80(120)98-56(26-29-67(107)108)72(112)95-61(37-65(85)105)70(110)88-40-66(106)90-53(69(86)109)17-11-12-31-82)100-78(118)59(35-46-18-21-47-13-7-8-14-48(47)33-46)94-75(115)58(34-45-19-22-50(121-6)23-20-45)93-77(117)62-41-122-32-30-57(89-44(4)102)73(113)91-55(25-28-64(84)104)74(114)99-68(43(3)101)79(119)96-60(36-49-39-87-52-16-10-9-15-51(49)52)76(116)92-54(71(111)97-62)24-27-63(83)103/h7-10,13-16,18-23,33,39,42-43,53-62,68,87,101H,11-12,17,24-32,34-38,40-41,82H2,1-6H3,(H2,83,103)(H2,84,104)(H2,85,105)(H2,86,109)(H,88,110)(H,89,102)(H,90,106)(H,91,113)(H,92,116)(H,93,117)(H,94,115)(H,95,112)(H,96,119)(H,97,111)(H,98,120)(H,99,114)(H,100,118)(H,107,108)/t43-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,68+,81+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WZBDAEGABBXMBE-TZSIYICJSA-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