General Information of the Compound
| Compound ID |
CP0966249
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[4-[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10 tetraazacyclododec-1-yl]acetyl]glycyl]amino]-3-methoxybenzoyl]-L-glutaminyl-L-tryptophyl-1-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C68H102N19O20PS
|
||||||||||||||||||
| Molecular Weight |
1568.718
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C)ccc1NC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CP(=O)(O)O)CCN(CC(=O)O)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C68H102N19O20PS/c1-39(2)26-50(66(101)79-48(61(70)96)16-25-109-7)81-67(102)52(29-44-31-71-37-75-44)78-56(90)33-74-68(103)60(40(3)4)83-62(97)41(5)76-65(100)51(27-43-30-72-46-11-9-8-10-45(43)46)82-64(99)49(14-15-54(69)88)80-63(98)42-12-13-47(53(28-42)107-6)77-55(89)32-73-57(91)34-84-17-19-85(35-58(92)93)21-23-87(38-108(104,105)106)24-22-86(20-18-84)36-59(94)95/h8-13,28,30-31,37,39-41,48-52,60,72H,14-27,29,32-36,38H2,1-7H3,(H2,69,88)(H2,70,96)(H,71,75)(H,73,91)(H,74,103)(H,76,100)(H,77,89)(H,78,90)(H,79,101)(H,80,98)(H,81,102)(H,82,99)(H,83,97)(H,92,93)(H,94,95)(H2,104,105,106)/t41-,48-,49-,50-,51-,52-,60-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JBRWLKZEEUNOAJ-PHDXWTAFSA-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