General Information of the Compound
| Compound ID |
CP0715591
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-((R)-2-acetamido-5-guanidinopentanamido)-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C84H118N24O22S
|
||||||||||||||||||
| Molecular Weight |
1848.081
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C84H118N24O22S/c1-43(109)69-81(128)104-61(38-49-41-95-52-14-7-6-13-51(49)52)77(124)98-54(22-25-64(87)111)72(119)105-63(42-131-34-28-57(74(121)97-55(75(122)107-69)23-26-65(88)112)99-71(118)53(96-44(2)110)15-10-32-94-83(92)93)79(126)101-59(36-45-17-20-50(21-18-45)130-33-31-86)76(123)102-60(37-46-16-19-47-11-4-5-12-48(47)35-46)80(127)108-84(3,29-8-9-30-85)82(129)106-56(24-27-68(115)116)73(120)103-62(40-67(90)114)78(125)100-58(70(91)117)39-66(89)113/h4-7,11-14,16-21,35,41,43,53-63,69,95,109H,8-10,15,22-34,36-40,42,85-86H2,1-3H3,(H2,87,111)(H2,88,112)(H2,89,113)(H2,90,114)(H2,91,117)(H,96,110)(H,97,121)(H,98,124)(H,99,118)(H,100,125)(H,101,126)(H,102,123)(H,103,120)(H,104,128)(H,105,119)(H,106,129)(H,107,122)(H,108,127)(H,115,116)(H4,92,93,94)/t43-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,69+,84+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XGZSERITXNOYIW-YCNRIXNZSA-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