General Information of the Compound
| Compound ID |
CP0956870
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S)-6-((1H-indol-3-yl)methyl)-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-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-3-(4-(2-aminoethoxy)benzyl)-9-isopentyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C74H101N19O20S
|
||||||||||||||||||
| Molecular Weight |
1608.802
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(C)C)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@H](CCC(N)=O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C74H101N19O20S/c1-37(2)13-18-48(65(103)85-51(21-24-62(100)101)66(104)90-56(32-60(78)98)64(102)82-35-61(79)99)86-71(109)54(30-41-33-80-46-11-7-5-9-44(41)46)89-70(108)53(29-40-14-16-43(17-15-40)113-27-26-75)88-73(111)57-36-114-28-25-52(83-39(4)95)68(106)84-50(20-23-59(77)97)69(107)93-63(38(3)94)74(112)91-55(31-42-34-81-47-12-8-6-10-45(42)47)72(110)87-49(67(105)92-57)19-22-58(76)96/h5-12,14-17,33-34,37-38,48-57,63,80-81,94H,13,18-32,35-36,75H2,1-4H3,(H2,76,96)(H2,77,97)(H2,78,98)(H2,79,99)(H,82,102)(H,83,95)(H,84,106)(H,85,103)(H,86,109)(H,87,110)(H,88,111)(H,89,108)(H,90,104)(H,91,112)(H,92,105)(H,93,107)(H,100,101)/t38-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,63+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
USBUUOOWXGOCJM-QURZBVGQSA-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