General Information of the Compound
| Compound ID |
CP0902557
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(R)-2-((R)-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-5-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-3-(naphthalen-1-yl)propanoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C81H115N23O16
|
||||||||||||||||||
| Molecular Weight |
1666.956
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C81H115N23O16/c1-4-5-22-54(70(110)100-60(37-47-19-12-18-46-17-6-7-20-49(46)47)78(118)104-42-61-51(39-65(104)79(119)120)50-21-8-9-23-52(50)92-61)95-75(115)63-27-15-34-102(63)67(107)41-90-68(108)53(24-10-11-31-82)94-73(113)59(38-48-40-87-44-91-48)99-74(114)62(43-105)101-72(112)58(36-45(2)3)98-69(109)55(25-13-32-88-80(83)84)96-76(116)64-28-16-35-103(64)77(117)57(26-14-33-89-81(85)86)97-71(111)56-29-30-66(106)93-56/h6-9,12,17-21,23,40,44-45,53-60,62-65,92,105H,4-5,10-11,13-16,22,24-39,41-43,82H2,1-3H3,(H,87,91)(H,90,108)(H,93,106)(H,94,113)(H,95,115)(H,96,116)(H,97,111)(H,98,109)(H,99,114)(H,100,110)(H,101,112)(H,119,120)(H4,83,84,88)(H4,85,86,89)/t53-,54-,55-,56-,57-,58-,59-,60+,62-,63-,64-,65+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QMMRLPSWPSDJFS-FKFMCLSGSA-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