General Information of the Compound
| Compound ID |
CP0957152
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,31S)-13,25-bis((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-7,16-bis(3-amino-3-oxopropyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-4,19-bis(mercaptomethyl)-28,28-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C68H90N18O20S2
|
||||||||||||||||||
| Molecular Weight |
1543.708
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C68H90N18O20S2/c1-32(87)56(85-60(99)43(18-21-52(70)91)78-63(102)49(30-107)76-33(2)88)66(105)82-46(24-35-27-73-40-11-7-5-9-38(35)40)62(101)77-42(17-20-51(69)90)58(97)83-50(31-108)64(103)79-45(23-34-13-15-37(89)16-14-34)61(100)80-47(25-36-28-74-41-12-8-6-10-39(36)41)65(104)86-68(3,4)67(106)84-44(19-22-55(94)95)59(98)81-48(26-53(71)92)57(96)75-29-54(72)93/h5-16,27-28,32,42-50,56,73-74,87,89,107-108H,17-26,29-31H2,1-4H3,(H2,69,90)(H2,70,91)(H2,71,92)(H2,72,93)(H,75,96)(H,76,88)(H,77,101)(H,78,102)(H,79,103)(H,80,100)(H,81,98)(H,82,105)(H,83,97)(H,84,106)(H,85,99)(H,86,104)(H,94,95)/t32-,42+,43+,44+,45+,46+,47+,48+,49+,50+,56+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JCMRYSUCNIGUMR-HHCVMICMSA-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