General Information of the Compound
| Compound ID |
CP0894360
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-N1-((2S,11S,14S,17S,20S,23S,26S,29R)-23-((1H-indol-3-yl)methyl)-1-amino-14-(3-amino-3-oxopropyl)-17-(4-aminobutyl)-26-(4-hydroxybenzyl)-2,11,20-tris(hydroxymethyl)-30-mercapto-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,9,12,15,18,21,24,27-nonaazatriacontan-29-yl)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-5-((R)-1-hydroxyethyl)-8-(hydroxymethyl)-11-(mercaptomethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C75H105N21O24S2
|
||||||||||||||||||
| Molecular Weight |
1748.922
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)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)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C75H105N21O24S2/c1-36(101)62(96-72(117)55(33-100)94-73(118)56(34-121)84-37(2)102)75(120)91-51(25-40-27-81-45-12-6-4-10-43(40)45)69(114)88-48(19-21-59(78)105)67(112)95-57(35-122)74(119)89-49(23-38-14-16-41(103)17-15-38)68(113)90-50(24-39-26-80-44-11-5-3-9-42(39)44)70(115)93-54(32-99)71(116)86-46(13-7-8-22-76)65(110)87-47(18-20-58(77)104)66(111)92-53(31-98)64(109)83-28-60(106)82-29-61(107)85-52(30-97)63(79)108/h3-6,9-12,14-17,26-27,36,46-57,62,80-81,97-101,103,121-122H,7-8,13,18-25,28-35,76H2,1-2H3,(H2,77,104)(H2,78,105)(H2,79,108)(H,82,106)(H,83,109)(H,84,102)(H,85,107)(H,86,116)(H,87,110)(H,88,114)(H,89,119)(H,90,113)(H,91,120)(H,92,111)(H,93,115)(H,94,118)(H,95,112)(H,96,117)/t36-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,62+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RRKVXHDXOFUAKF-BXHMVJGWSA-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