General Information of the Compound
| Compound ID |
CP0866680
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((2S)-1-((5S,8R,11S,14S)-19-amino-11-(3-guanidinopropyl)-19-imino-8-(mercaptomethyl)-7,10,13-trioxo-14-(5-oxopyrrolidine-2-carboxamido)-2-thia-6,9,12,18-tetraazanonadecanecarbonyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C75H120N26O16S2
|
||||||||||||||||||
| Molecular Weight |
1706.085
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C75H120N26O16S2/c1-40(2)33-49(94-68(113)55-21-13-30-100(55)70(115)48(25-32-119-5)92-67(112)53(38-118)97-61(106)45(18-10-27-85-74(79)80)89-60(105)44(17-9-26-84-73(77)78)90-62(107)47-23-24-57(103)88-47)64(109)93-50(35-43-36-83-39-87-43)65(110)96-52(37-102)66(111)91-46(19-11-28-86-75(81)82)63(108)98-58(41(3)4)72(117)101-31-14-22-56(101)69(114)95-51(34-42-15-7-6-8-16-42)71(116)99-29-12-20-54(99)59(76)104/h6-8,15-16,36,39-41,44-56,58,102,118H,9-14,17-35,37-38H2,1-5H3,(H2,76,104)(H,83,87)(H,88,103)(H,89,105)(H,90,107)(H,91,111)(H,92,112)(H,93,109)(H,94,113)(H,95,114)(H,96,110)(H,97,106)(H,98,108)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t44-,45+,46+,47?,48+,49+,50+,51+,52+,53+,54+,55+,56+,58+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YIKBQGZCBHTGCE-ZYZIMFJGSA-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