General Information of the Compound
| Compound ID |
CP0850917
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2,2',2''-(10-(2-((3R,6S)-3-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-29-amino-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,29-octaoxo-2-thia-6,9,12,15,18,21,24-heptaazanonacosan-26-ylcarbamoyl)-5-oxohexahydro-2H-thiazolo[3,2-a]pyridin-6-ylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C67H101N19O18S2
|
||||||||||||||||||
| Molecular Weight |
1524.794
|
||||||||||||||||||
| 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]1CSC2CC[C@H](NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N21)C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C67H101N19O18S2/c1-37(2)25-47(63(100)77-44(59(69)96)15-24-105-6)79-64(101)49(27-41-29-70-36-73-41)76-52(88)30-72-66(103)58(38(3)4)81-60(97)39(5)74-62(99)48(26-40-28-71-43-10-8-7-9-42(40)43)80-61(98)45(11-13-51(68)87)78-65(102)50-35-106-54-14-12-46(67(104)86(50)54)75-53(89)31-82-16-18-83(32-55(90)91)20-22-85(34-57(94)95)23-21-84(19-17-82)33-56(92)93/h7-10,28-29,36-39,44-50,54,58,71H,11-27,30-35H2,1-6H3,(H2,68,87)(H2,69,96)(H,70,73)(H,72,103)(H,74,99)(H,75,89)(H,76,88)(H,77,100)(H,78,102)(H,79,101)(H,80,98)(H,81,97)(H,90,91)(H,92,93)(H,94,95)/t39-,44-,45-,46-,47-,48-,49-,50-,54?,58-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VUTJYCKRIYSFTB-SCNPAQRXSA-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