General Information of the Compound
| Compound ID |
CP0956824
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12S)-3-benzyl-6-(carboxymethyl)-12-(1H-indol-3-ylmethyl)-9-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexaazacycloicosan-15-yl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C53H67N11O17S3
|
||||||||||||||||||
| Molecular Weight |
1226.38
|
||||||||||||||||||
| 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)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C53H67N11O17S3/c1-82-20-17-36-48(72)63-41(26-45(68)69)52(76)61-38(22-29-8-4-3-5-9-29)47(71)55-19-16-43(65)57-28-42(53(77)62-40(51(75)59-36)24-31-27-56-35-11-7-6-10-33(31)35)64-49(73)37(18-21-83-2)58-50(74)39(60-46(70)34(54)25-44(66)67)23-30-12-14-32(15-13-30)81-84(78,79)80/h3-15,27,34,36-42,56H,16-26,28,54H2,1-2H3,(H,55,71)(H,57,65)(H,58,74)(H,59,75)(H,60,70)(H,61,76)(H,62,77)(H,63,72)(H,64,73)(H,66,67)(H,68,69)(H,78,79,80)/t34-,36-,37-,38-,39-,40-,41-,42-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KCJMELOJLDXZPW-IGHJTHJISA-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