General Information of the Compound
| Compound ID |
CP0953901
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((5S,8S,11S,14S,17S,20R)-8-(4-acetamidobutyl)-1-amino-5-(2-amino-2-oxoethyl)-11-(3-aminopropyl)-21-mercapto-17-(4-methoxybenzyl)-11,21-dimethyl-14-(naphthalen-2-ylmethyl)-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazadocosan-20-yl)pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C80H113N19O19S2
|
||||||||||||||||||
| Molecular Weight |
1709.032
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C80H113N19O19S2/c1-42(100)64(97-69(109)54(28-30-60(82)103)91-75(115)65(78(4,5)119)89-44(3)102)74(114)94-58(38-49-40-87-52-20-13-12-19-51(49)52)72(112)90-55(29-31-61(83)104)70(110)98-66(79(6,7)120)76(116)95-56(36-45-23-26-50(118-9)27-24-45)71(111)92-57(37-46-22-25-47-17-10-11-18-48(47)35-46)73(113)99-80(8,32-16-33-81)77(117)96-53(21-14-15-34-86-43(2)101)68(108)93-59(39-62(84)105)67(107)88-41-63(85)106/h10-13,17-20,22-27,35,40,42,53-59,64-66,87,100,119-120H,14-16,21,28-34,36-39,41,81H2,1-9H3,(H2,82,103)(H2,83,104)(H2,84,105)(H2,85,106)(H,86,101)(H,88,107)(H,89,102)(H,90,112)(H,91,115)(H,92,111)(H,93,108)(H,94,114)(H,95,116)(H,96,117)(H,97,109)(H,98,110)(H,99,113)/t42-,53+,54+,55+,56+,57+,58+,59+,64+,65-,66-,80+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JBLNHLFAJCIRCR-VQZZLMDUSA-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