General Information of the Compound
| Compound ID |
CP0959464
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-((S)-1-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-4-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((2S,5S,8S,11S,14S,17S)-17,21-diamino-5-(3-amino-3-oxopropyl)-2,8,11-tris(3-guanidinopropyl)-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazahenicosane)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)-4-(methylthio)butanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C90H152N34O20S
|
||||||||||||||||||
| Molecular Weight |
2062.491
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)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](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C90H152N34O20S/c1-50(2)43-62(78(135)121-65(48-125)80(137)119-63(45-53-46-103-49-109-53)79(136)112-55(22-9-11-34-92)73(130)108-47-70(127)122-39-16-27-66(122)81(138)117-61(32-42-145-4)85(142)124-41-18-29-68(124)83(140)120-64(86(143)144)44-52-19-6-5-7-20-52)118-76(133)58(25-14-37-106-89(99)100)115-82(139)67-28-17-40-123(67)84(141)60(26-15-38-107-90(101)102)116-77(134)59(30-31-69(94)126)114-75(132)57(24-13-36-105-88(97)98)113-74(131)56(23-12-35-104-87(95)96)111-71(128)51(3)110-72(129)54(93)21-8-10-33-91/h5-7,19-20,46,49-51,54-68,125H,8-18,21-45,47-48,91-93H2,1-4H3,(H2,94,126)(H,103,109)(H,108,130)(H,110,129)(H,111,128)(H,112,136)(H,113,131)(H,114,132)(H,115,139)(H,116,134)(H,117,138)(H,118,133)(H,119,137)(H,120,140)(H,121,135)(H,143,144)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H4,101,102,107)/t51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CYQYBXRQNHZQGK-WJEUDXBVSA-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