General Information of the Compound
| Compound ID |
CP0699993
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-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)-3-(4-(2-aminoethoxy)benzyl)-9-isobutyl-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C78H105N19O21S
|
||||||||||||||||||
| Molecular Weight |
1676.877
|
||||||||||||||||||
| Canonical SMILES |
CC(=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)(CC(C)C)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/C78H105N19O21S/c1-39(2)36-78(5,77(117)95-52(22-25-64(104)105)68(108)92-58(35-63(83)103)73(113)89-54(66(84)106)34-62(82)102)97-75(115)56(32-43-14-17-44-10-6-7-11-45(44)30-43)91-71(111)55(31-42-15-18-47(19-16-42)118-28-27-79)90-74(114)59-38-119-29-26-53(86-41(4)99)69(109)87-51(21-24-61(81)101)70(110)96-65(40(3)98)76(116)93-57(33-46-37-85-49-13-9-8-12-48(46)49)72(112)88-50(67(107)94-59)20-23-60(80)100/h6-19,30,37,39-40,50-59,65,85,98H,20-29,31-36,38,79H2,1-5H3,(H2,80,100)(H2,81,101)(H2,82,102)(H2,83,103)(H2,84,106)(H,86,99)(H,87,109)(H,88,112)(H,89,113)(H,90,114)(H,91,111)(H,92,108)(H,93,116)(H,94,107)(H,95,117)(H,96,110)(H,97,115)(H,104,105)/t40-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,65+,78+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GKMGAQOCFUAWCL-GDUQHNAJSA-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