General Information of the Compound
| Compound ID |
CP0703812
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C77H109N19O19S2
|
||||||||||||||||||
| Molecular Weight |
1668.967
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C77H109N19O19S2/c1-40(97)61(94-69(109)56(37-80)92-72(112)62(75(3,4)116)86-41(2)98)71(111)90-54(35-46-38-84-49-17-11-10-16-48(46)49)68(108)87-50(24-26-57(81)99)66(106)95-63(76(5,6)117)73(113)91-52(33-42-19-22-47(23-20-42)115-31-30-79)67(107)88-53(34-43-18-21-44-14-8-9-15-45(44)32-43)70(110)96-77(7,28-12-13-29-78)74(114)93-51(25-27-60(102)103)65(105)89-55(36-58(82)100)64(104)85-39-59(83)101/h8-11,14-23,32,38,40,50-56,61-63,84,97,116-117H,12-13,24-31,33-37,39,78-80H2,1-7H3,(H2,81,99)(H2,82,100)(H2,83,101)(H,85,104)(H,86,98)(H,87,108)(H,88,107)(H,89,105)(H,90,111)(H,91,113)(H,92,112)(H,93,114)(H,94,109)(H,95,106)(H,96,110)(H,102,103)/t40-,50+,51+,52+,53+,54+,55+,56+,61+,62-,63-,77+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OZQPJPJZKIJKQK-HTHYHTMMSA-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