General Information of the Compound
| Compound ID |
CP0871209
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanamido)-3-(naphthalen-2-yl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C64H91N15O12
|
||||||||||||||||||
| Molecular Weight |
1262.525
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C64H91N15O12/c1-6-7-20-44(65)61(88)78-27-14-22-51(78)59(86)73-46(29-37(2)3)55(82)72-48(33-43-34-68-36-70-43)57(84)76-50(35-80)58(85)71-45(21-13-26-69-64(66)67)54(81)77-53(38(4)5)62(89)79-28-15-23-52(79)60(87)74-47(31-39-16-9-8-10-17-39)56(83)75-49(63(90)91)32-40-24-25-41-18-11-12-19-42(41)30-40/h8-12,16-19,24-25,30,34,36-38,44-53,80H,6-7,13-15,20-23,26-29,31-33,35,65H2,1-5H3,(H,68,70)(H,71,85)(H,72,82)(H,73,86)(H,74,87)(H,75,83)(H,76,84)(H,77,81)(H,90,91)(H4,66,67,69)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NOKXPDPRVUBWSO-XBJFMILWSA-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 | |||||||||||||||||||
| 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