General Information of the Compound
| Compound ID |
CP0578266
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(3R,6S,9S,12S,15S,18S,21R)-6-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-methyl-18-(2-methylpropyl)-12-(2-methylsulfanylethyl)-5,8,11,14,17,20,25-heptaoxo-21-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,23-dithia-4,7,10,13,16,19-hexazacyclohexacosane-3-carbonyl]amino]-3-hydroxypropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C46H72N12O13S3
|
||||||||||||||||||
| Molecular Weight |
1097.354
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CO)C(O)=O)NC(=O)[C@@H]1CCCN1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C46H72N12O13S3/c1-24(2)17-32-41(66)55-33(18-26-9-11-27(60)12-10-26)42(67)53-31(13-16-72-4)39(64)51-25(3)37(62)52-30(8-6-15-50-46(47)48)40(65)58-36(44(69)56-34(19-59)45(70)71)23-74-21-28(61)20-73-22-35(43(68)54-32)57-38(63)29-7-5-14-49-29/h9-12,24-25,29-36,49,59-60H,5-8,13-23H2,1-4H3,(H,51,64)(H,52,62)(H,53,67)(H,54,68)(H,55,66)(H,56,69)(H,57,63)(H,58,65)(H,70,71)(H4,47,48,50)/t25-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HRXIUIDCCDLXLS-MNUSCXAMSA-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 | |||||||||||||||||||
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