General Information of the Compound
| Compound ID |
CP0689272
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15R,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6-(3-amino-3-oxopropyl)-15-(3-aminopropyl)-12-((R)-1-hydroxyethyl)-15-methyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C77H107N19O19S
|
||||||||||||||||||
| Molecular Weight |
1634.884
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)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)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@](C)(CCCN)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C77H107N19O19S/c1-42(97)64-73(112)91-57(37-48-39-84-51-15-8-7-14-50(48)51)69(108)87-52(22-24-60(81)99)66(105)92-59(41-116-33-26-54(86-43(2)98)71(110)95-77(4,28-11-30-79)75(114)94-64)70(109)88-55(35-44-17-20-49(21-18-44)115-32-31-80)68(107)89-56(36-45-16-19-46-12-5-6-13-47(46)34-45)72(111)96-76(3,27-9-10-29-78)74(113)93-53(23-25-63(102)103)67(106)90-58(38-61(82)100)65(104)85-40-62(83)101/h5-8,12-21,34,39,42,52-59,64,84,97H,9-11,22-33,35-38,40-41,78-80H2,1-4H3,(H2,81,99)(H2,82,100)(H2,83,101)(H,85,104)(H,86,98)(H,87,108)(H,88,109)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,113)(H,94,114)(H,95,110)(H,96,111)(H,102,103)/t42-,52+,53+,54+,55+,56+,57+,58+,59+,64+,76+,77-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HHOGWWDVNIGYKA-SBIVXXCSSA-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