General Information of the Compound
| Compound ID |
CP0957964
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2,2',2''-(10-(2-((R)-1-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-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-octaazanonacosan-29-yl)-2-oxoazepan-3-ylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C67H103N19O18S
|
||||||||||||||||||
| Molecular Weight |
1494.743
|
||||||||||||||||||
| 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)CN1CCCC[C@@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1=O)C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C67H103N19O18S/c1-39(2)27-49(64(101)78-46(60(69)97)16-26-105-6)79-65(102)51(29-43-31-70-38-73-43)77-53(88)32-72-66(103)59(40(3)4)81-61(98)41(5)74-63(100)50(28-42-30-71-45-12-8-7-11-44(42)45)80-62(99)47(14-15-52(68)87)75-55(90)34-86-17-10-9-13-48(67(86)104)76-54(89)33-82-18-20-83(35-56(91)92)22-24-85(37-58(95)96)25-23-84(21-19-82)36-57(93)94/h7-8,11-12,30-31,38-41,46-51,59,71H,9-10,13-29,32-37H2,1-6H3,(H2,68,87)(H2,69,97)(H,70,73)(H,72,103)(H,74,100)(H,75,90)(H,76,89)(H,77,88)(H,78,101)(H,79,102)(H,80,99)(H,81,98)(H,91,92)(H,93,94)(H,95,96)/t41-,46-,47-,48+,49-,50-,51-,59-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HFJNWTRQCKCOID-IXSOTNPPSA-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