General Information of the Compound
| Compound ID |
CP0895630
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(2S,5S,8S,11S)-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-11-methyl-5-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexaazacyclononadecan-18-yl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C46H61N11O17S3
|
||||||||||||||||||
| Molecular Weight |
1136.255
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C46H61N11O17S3/c1-23-39(63)50-22-36(58)49-21-35(57-42(66)31(13-15-76-3)52-44(68)32(54-40(64)28(47)18-37(59)60)16-24-8-10-26(11-9-24)74-77(71,72)73)46(70)55-33(17-25-20-48-29-7-5-4-6-27(25)29)45(69)53-30(12-14-75-2)41(65)56-34(19-38(61)62)43(67)51-23/h4-11,20,23,28,30-35,48H,12-19,21-22,47H2,1-3H3,(H,49,58)(H,50,63)(H,51,67)(H,52,68)(H,53,69)(H,54,64)(H,55,70)(H,56,65)(H,57,66)(H,59,60)(H,61,62)(H,71,72,73)/t23-,28-,30-,31-,32-,33-,34-,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LMDMWDMOYXZPSU-DVOKCVAOSA-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