General Information of the Compound
| Compound ID |
CP0952949
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(2-amino-2-oxoethyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((3S,6S,9S,15S,18S,21R)-9-(4-acetamidobutyl)-6-(2-amino-2-oxoethyl)-3-carbamoyl-22-mercapto-18-(4-methoxybenzyl)-12,12,22-trimethyl-15-(naphthalen-2-ylmethyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C79H110N18O19S2
|
||||||||||||||||||
| Molecular Weight |
1679.99
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C79H110N18O19S2/c1-12-50(65(83)104)87-70(109)57(37-60(81)102)90-66(105)52(23-17-18-32-84-41(3)99)94-76(115)77(5,6)97-72(111)55(35-44-24-27-45-19-13-14-20-46(45)33-44)89-68(107)54(34-43-25-28-48(116-11)29-26-43)92-75(114)64(79(9,10)118)96-67(106)53(30-31-59(80)101)88-69(108)56(36-47-39-85-51-22-16-15-21-49(47)51)91-73(112)62(40(2)98)95-71(110)58(38-61(82)103)93-74(113)63(78(7,8)117)86-42(4)100/h13-16,19-22,24-29,33,39-40,50,52-58,62-64,85,98,117-118H,12,17-18,23,30-32,34-38H2,1-11H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,83,104)(H,84,99)(H,86,100)(H,87,109)(H,88,108)(H,89,107)(H,90,105)(H,91,112)(H,92,114)(H,93,113)(H,94,115)(H,95,110)(H,96,106)(H,97,111)/t40-,50+,52+,53+,54+,55+,56+,57+,58+,62+,63-,64-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VEMACIPKAXSSLU-ZTLLCEHPSA-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