General Information of the Compound
| Compound ID |
CP0850916
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[4-[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]methyl]-3-nitrobenzoyl]-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C67H97N19O19S
|
||||||||||||||||||
| Molecular Weight |
1504.694
|
||||||||||||||||||
| 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)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c([N+](=O)[O-])c1)C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C67H97N19O19S/c1-38(2)25-49(65(101)77-47(60(69)96)15-24-106-6)79-66(102)51(28-44-31-70-37-74-44)76-54(88)32-73-67(103)59(39(3)4)81-61(97)40(5)75-64(100)50(26-43-30-71-46-10-8-7-9-45(43)46)80-63(99)48(13-14-53(68)87)78-62(98)41-11-12-42(52(27-41)86(104)105)29-72-55(89)33-82-16-18-83(34-56(90)91)20-22-85(36-58(94)95)23-21-84(19-17-82)35-57(92)93/h7-12,27,30-31,37-40,47-51,59,71H,13-26,28-29,32-36H2,1-6H3,(H2,68,87)(H2,69,96)(H,70,74)(H,72,89)(H,73,103)(H,75,100)(H,76,88)(H,77,101)(H,78,98)(H,79,102)(H,80,99)(H,81,97)(H,90,91)(H,92,93)(H,94,95)/t40-,47-,48-,49-,50-,51-,59-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PHYAQZOBHCCPBR-MTGWSWFRSA-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