General Information of the Compound
| Compound ID |
CP0490500
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-2-methylsulfinylacetyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Synonyms |
CHEMBL415432
[Ncy(SO,methyl)4]acyline
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C80H102ClN15O14S
|
||||||||||||||||||
| Molecular Weight |
1565.307
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)S(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C80H102ClN15O14S/c1-46(2)38-63(71(101)89-62(19-12-13-36-84-47(3)4)80(109)96-37-15-20-69(96)77(107)85-48(5)70(82)100)90-73(103)66(41-53-24-31-60(32-25-53)86-49(6)97)92-75(105)67(42-54-26-33-61(34-27-54)87-50(7)98)94-78(108)79(111(9)110)95-76(106)68(44-56-16-14-35-83-45-56)93-74(104)65(40-52-22-29-59(81)30-23-52)91-72(102)64(88-51(8)99)43-55-21-28-57-17-10-11-18-58(57)39-55/h10-11,14,16-18,21-35,39,45-48,62-69,79,84H,12-13,15,19-20,36-38,40-44H2,1-9H3,(H2,82,100)(H,85,107)(H,86,97)(H,87,98)(H,88,99)(H,89,101)(H,90,103)(H,91,102)(H,92,105)(H,93,104)(H,94,108)(H,95,106)/t48-,62+,63+,64-,65-,66-,67+,68-,69+,79+,111?/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VCYXYVFYPVPVGF-SBGSYDNWSA-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