General Information of the Compound
| Compound ID |
CP0891938
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-27-hydroxy-20-(4-hydroxy-3-nitrobenzyl)-3-(2-hydroxyethyl)-1,4,12,15,18,21,24-heptaoxohexacosahydropyrrolo[2,1-j][1,2,5,8,11,14,17,20,23]dithiaheptaazacyclohexacosin-14-yl)acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C32H44N10O15S2
|
||||||||||||||||||
| Molecular Weight |
872.893
|
||||||||||||||||||
| Canonical SMILES |
NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCO)C(=O)N1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C32H44N10O15S2/c33-16-12-58-59-13-20(27(34)50)40-31(54)17(3-4-43)38-32(55)22-7-15(44)11-41(22)25(47)10-36-29(52)18(5-14-1-2-23(45)21(6-14)42(56)57)37-24(46)9-35-30(53)19(8-26(48)49)39-28(16)51/h1-2,6,15-20,22,43-45H,3-5,7-13,33H2,(H2,34,50)(H,35,53)(H,36,52)(H,37,46)(H,38,55)(H,39,51)(H,40,54)(H,48,49)/t15-,16+,17+,18+,19-,20+,22+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OFTQZHUDKPTTHL-VLNMPYLUSA-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