General Information of the Compound
| Compound ID |
CP0457773
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-3-(4-acetamidophenyl)-1-[[(2R)-3-(4-acetamidophenyl)-1-[[(1R)-2-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-2-oxo-1-propan-2-ylsulfinylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide
Show/Hide
|
||||||||||||||||||
| Synonyms |
CHEMBL415380
[D-Gln3,D-Ncy(SO,isopropyl)7]acyline
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C76H100ClN15O16S
|
||||||||||||||||||
| Molecular Weight |
1547.245
|
||||||||||||||||||
| Canonical SMILES |
CC(C)NCCCC[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)S(=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C76H100ClN15O16S/c1-42(2)80-34-12-11-16-58(76(107)92-35-13-17-64(92)73(105)81-44(5)66(79)98)86-74(106)75(109(108)43(3)4)91-71(103)62(39-50-23-30-56(31-24-50)83-46(7)95)88-70(102)61(38-49-21-28-55(29-22-49)82-45(6)94)89-72(104)63(41-93)90-67(99)57(32-33-65(78)97)85-69(101)60(37-48-19-26-54(77)27-20-48)87-68(100)59(84-47(8)96)40-51-18-25-52-14-9-10-15-53(52)36-51/h9-10,14-15,18-31,36,42-44,57-64,75,80,93H,11-13,16-17,32-35,37-41H2,1-8H3,(H2,78,97)(H2,79,98)(H,81,105)(H,82,94)(H,83,95)(H,84,96)(H,85,101)(H,86,106)(H,87,100)(H,88,102)(H,89,104)(H,90,99)(H,91,103)/t44-,57-,58+,59-,60-,61+,62-,63+,64+,75-,109?/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KYASUQFVWOOHIK-JKWOHFGQSA-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
Clinical Information about the Compound