General Information of the Compound
| Compound ID |
CP0564371
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-[[4-(4-phenylphenyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C59H71N9O10S2
|
||||||||||||||||||
| Molecular Weight |
1130.404
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(cc2)-c2ccc(cc2)-c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C59H71N9O10S2/c1-35(2)51(59(77)78)68-58(76)50-34-80-79-33-49(66-52(70)36(3)61)57(75)65-46(30-37-12-6-4-7-13-37)55(73)64-47(31-38-17-21-41(22-18-38)43-25-23-42(24-26-43)40-14-8-5-9-15-40)54(72)62-45(16-10-11-29-60)53(71)63-48(56(74)67-50)32-39-19-27-44(69)28-20-39/h4-9,12-15,17-28,35-36,45-51,69H,10-11,16,29-34,60-61H2,1-3H3,(H,62,72)(H,63,71)(H,64,73)(H,65,75)(H,66,70)(H,67,74)(H,68,76)(H,77,78)/t36-,45-,46-,47-,48-,49-,50-,51-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YAHLQUORUIUIDA-FWJQBXCUSA-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