General Information of the Compound
| Compound ID |
CP0955307
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-((S)-2-((S)-2-((S)-2-((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-pentaazacycloicosane-3-carboxamido)-3-(4-(2-aminoethoxy)phenyl)propanamido)-3-(naphthalen-2-yl)propanamido)-6-amino-2-methylhexanamido)-N1-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-yl)pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C76H104N20O19S
|
||||||||||||||||||
| Molecular Weight |
1633.856
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C76H104N20O19S/c1-40(97)64-74(113)92-56(35-46-37-84-49-13-7-6-12-48(46)49)71(110)88-50(20-23-59(79)99)66(105)93-58(39-116-31-26-53(86-41(2)98)68(107)87-51(69(108)95-64)21-24-60(80)100)72(111)89-54(33-42-15-18-47(19-16-42)115-30-29-78)70(109)90-55(34-43-14-17-44-10-4-5-11-45(44)32-43)73(112)96-76(3,27-8-9-28-77)75(114)94-52(22-25-61(81)101)67(106)91-57(36-62(82)102)65(104)85-38-63(83)103/h4-7,10-19,32,37,40,50-58,64,84,97H,8-9,20-31,33-36,38-39,77-78H2,1-3H3,(H2,79,99)(H2,80,100)(H2,81,101)(H2,82,102)(H2,83,103)(H,85,104)(H,86,98)(H,87,107)(H,88,110)(H,89,111)(H,90,109)(H,91,106)(H,92,113)(H,93,105)(H,94,114)(H,95,108)(H,96,112)/t40-,50+,51+,52+,53+,54+,55+,56+,57+,58+,64+,76+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JBUSJKVRBFJLFQ-RWMOONHHSA-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