General Information of the Compound
| Compound ID |
CP0963760
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2,2',2''-(10-(2-(((1S,4r)-4-((5S,8S,11S,17S,20S,23S,26S,29S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-33-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-octaazatritriacontan-29-ylcarbamoyl)cyclohexyl)methylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C73H116N20O18S
|
||||||||||||||||||
| Molecular Weight |
1593.92
|
||||||||||||||||||
| 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@H](CCCCN)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/C73H116N20O18S/c1-43(2)31-55(71(109)84-52(65(76)103)20-30-112-6)87-72(110)57(33-49-36-77-42-81-49)83-59(95)37-80-73(111)64(44(3)4)89-66(104)45(5)82-70(108)56(32-48-35-78-51-12-8-7-11-50(48)51)88-69(107)54(18-19-58(75)94)86-68(106)53(13-9-10-21-74)85-67(105)47-16-14-46(15-17-47)34-79-60(96)38-90-22-24-91(39-61(97)98)26-28-93(41-63(101)102)29-27-92(25-23-90)40-62(99)100/h7-8,11-12,35-36,42-47,52-57,64,78H,9-10,13-34,37-41,74H2,1-6H3,(H2,75,94)(H2,76,103)(H,77,81)(H,79,96)(H,80,111)(H,82,108)(H,83,95)(H,84,109)(H,85,105)(H,86,106)(H,87,110)(H,88,107)(H,89,104)(H,97,98)(H,99,100)(H,101,102)/t45-,46-,47-,52-,53-,54-,55-,56-,57-,64-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GDVSJRYVCOVWFR-ROGLFFESSA-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