General Information of the Compound
| Compound ID |
CP0967719
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2,2',2''-(10-(2-(((1S,4r)-4-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-30-amino-26-(3-amino-3-oxopropyl)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28-octaoxo-2-thia-6,9,12,15,18,21,24,27-octaazatriacontan-29-ylcarbamoyl)cyclohexyl)methylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C70H110N20O18S
|
||||||||||||||||||
| Molecular Weight |
1551.839
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)C(CN)NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C70H110N20O18S/c1-40(2)27-51(67(105)81-49(62(73)100)17-26-109-6)83-68(106)53(29-46-33-74-39-78-46)80-56(92)34-77-70(108)61(41(3)4)86-63(101)42(5)79-66(104)52(28-45-32-75-48-10-8-7-9-47(45)48)84-65(103)50(15-16-55(72)91)82-69(107)54(30-71)85-64(102)44-13-11-43(12-14-44)31-76-57(93)35-87-18-20-88(36-58(94)95)22-24-90(38-60(98)99)25-23-89(21-19-87)37-59(96)97/h7-10,32-33,39-44,49-54,61,75H,11-31,34-38,71H2,1-6H3,(H2,72,91)(H2,73,100)(H,74,78)(H,76,93)(H,77,108)(H,79,104)(H,80,92)(H,81,105)(H,82,107)(H,83,106)(H,84,103)(H,85,102)(H,86,101)(H,94,95)(H,96,97)(H,98,99)/t42-,43-,44-,49-,50-,51-,52-,53-,54?,61-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YQVJWQRUXQOJDV-STUVTYSRSA-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 | |||||||||||||||||||
| 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