General Information of the Compound
| Compound ID |
CP0969452
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(3R,11R,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(3S,6S,9R,17R,20S,23S)-9-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3,20-bis(1H-indol-3-ylmethyl)-6-isobutyl-2,5,8,13,19,22-hexaoxo-11,15-dithia-1,4,7,18,21-pentazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-carboxy-butanoyl]amino]propanoyl]amino]-14-(3-amino-3-oxo-propyl)-17-(hydroxymethyl)-2,7,13,16,19-pentaoxo-5,9-dithia-1,12,15,18-tetrazabicyclo[18.3.0]tricosane-11-carbonyl]amino]pentanedioic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C101H134N22O28S4
|
||||||||||||||||||
| Molecular Weight |
2232.577
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C101H134N22O28S4/c1-52(2)37-68-88(137)114-70(40-56-42-106-63-20-10-8-18-60(56)63)98(147)120-33-11-21-76(120)95(144)113-69(39-55-41-105-62-19-9-7-17-59(55)62)89(138)118-73(49-153-45-57(125)44-152-48-72(93(142)112-68)116-85(134)61(102)38-54-15-5-4-6-16-54)91(140)110-66(26-30-81(104)128)97(146)123-36-14-24-79(123)100(149)122-35-13-23-78(122)94(143)109-65(27-31-82(129)130)86(135)107-53(3)84(133)119-75-51-155-47-58(126)46-154-50-74(92(141)111-67(101(150)151)28-32-83(131)132)117-87(136)64(25-29-80(103)127)108-90(139)71(43-124)115-96(145)77-22-12-34-121(77)99(75)148/h4-10,15-20,41-42,52-53,61,64-79,105-106,124H,11-14,21-40,43-51,102H2,1-3H3,(H2,103,127)(H2,104,128)(H,107,135)(H,108,139)(H,109,143)(H,110,140)(H,111,141)(H,112,142)(H,113,144)(H,114,137)(H,115,145)(H,116,134)(H,117,136)(H,118,138)(H,119,133)(H,129,130)(H,131,132)(H,150,151)/t53-,61-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VKISRTLASKFJSE-ICZGWFESSA-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