General Information of the Compound
| Compound ID |
CP0849736
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-6-acetamido-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C75H99N19O20S
|
||||||||||||||||||
| Molecular Weight |
1618.797
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[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](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C75H99N19O20S/c1-38(95)64-75(113)92-55(32-45-35-82-48-14-8-7-13-47(45)48)72(110)87-50(22-24-59(76)98)67(105)93-58(37-115-28-26-52(84-40(3)97)68(106)86-51(69(107)94-64)23-25-60(77)99)74(112)89-53(30-41-17-20-46(114-4)21-18-41)70(108)88-54(31-42-16-19-43-11-5-6-12-44(43)29-42)71(109)91-57(34-62(79)101)73(111)85-49(15-9-10-27-81-39(2)96)66(104)90-56(33-61(78)100)65(103)83-36-63(80)102/h5-8,11-14,16-21,29,35,38,49-58,64,82,95H,9-10,15,22-28,30-34,36-37H2,1-4H3,(H2,76,98)(H2,77,99)(H2,78,100)(H2,79,101)(H2,80,102)(H,81,96)(H,83,103)(H,84,97)(H,85,111)(H,86,106)(H,87,110)(H,88,108)(H,89,112)(H,90,104)(H,91,109)(H,92,113)(H,93,105)(H,94,107)/t38-,49+,50+,51+,52+,53+,54+,55+,56+,57-,58+,64+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RCXDLJDNFQPVLD-CMKWHESFSA-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