General Information of the Compound
| Compound ID |
CP0394762
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C50H86N14O10
|
||||||||||||||||||
| Molecular Weight |
1043.326
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(cc1)C(N)=N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H86N14O10/c1-27(2)23-37(58-31(9)65)46(71)62-39(25-29(5)6)48(73)63-38(24-28(3)4)47(72)60-36(19-20-40(66)67)44(69)59-35(14-12-22-56-50(54)55)45(70)64-41(30(7)8)49(74)61-34(13-10-11-21-51)43(68)57-26-32-15-17-33(18-16-32)42(52)53/h15-18,27-30,34-39,41H,10-14,19-26,51H2,1-9H3,(H3,52,53)(H,57,68)(H,58,65)(H,59,69)(H,60,72)(H,61,74)(H,62,71)(H,63,73)(H,64,70)(H,66,67)(H4,54,55,56)/t34-,35-,36-,37-,38-,39-,41-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HEFKCLHAPVIMFB-OUZQGACWSA-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
Protein ID: PT01387, Furin
Protein ID: PT04551, Proprotein convertase subtilisin/kexin type 6