General Information of the Compound
| Compound ID |
CP0945671
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-((3S,6S,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-(4-acetamidobutyl)-3-(4-(2-aminoethoxy)benzyl)-9,9-dimethyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C77H105N19O19S
|
||||||||||||||||||
| Molecular Weight |
1632.868
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C77H105N19O19S/c1-41(97)65-75(113)92-59(37-48-38-84-51-15-9-8-14-50(48)51)72(110)89-54(24-27-62(80)101)68(106)93-60(40-116-33-29-56(86-43(3)99)69(107)88-55(70(108)95-65)25-28-63(81)102)73(111)90-57(35-44-18-21-49(22-19-44)115-32-30-78)71(109)91-58(36-45-17-20-46-12-6-7-13-47(46)34-45)74(112)96-77(4,5)76(114)94-52(16-10-11-31-83-42(2)98)67(105)87-53(23-26-61(79)100)66(104)85-39-64(82)103/h6-9,12-15,17-22,34,38,41,52-60,65,84,97H,10-11,16,23-33,35-37,39-40,78H2,1-5H3,(H2,79,100)(H2,80,101)(H2,81,102)(H2,82,103)(H,83,98)(H,85,104)(H,86,99)(H,87,105)(H,88,107)(H,89,110)(H,90,111)(H,91,109)(H,92,113)(H,93,106)(H,94,114)(H,95,108)(H,96,112)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MRVIESYAQYXYHF-NMERTPGHSA-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