General Information of the Compound
| Compound ID |
CP0431817
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-amino-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C59H106N20O10
|
||||||||||||||||||
| Molecular Weight |
1255.627
|
||||||||||||||||||
| 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](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(NC(N)=N)cc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C59H106N20O10/c1-31(2)26-43(70-36(11)80)52(85)76-45(28-33(5)6)54(87)78-46(29-34(7)8)55(88)77-44(27-32(3)4)53(86)73-41(18-15-25-69-58(64)65)51(84)79-47(35(9)10)56(89)74-39(16-12-13-23-60)49(82)72-40(17-14-24-68-57(62)63)50(83)75-42(48(61)81)30-37-19-21-38(22-20-37)71-59(66)67/h19-22,31-35,39-47H,12-18,23-30,60H2,1-11H3,(H2,61,81)(H,70,80)(H,72,82)(H,73,86)(H,74,89)(H,75,83)(H,76,85)(H,77,88)(H,78,87)(H,79,84)(H4,62,63,68)(H4,64,65,69)(H4,66,67,71)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JABLDSXJWDBVCJ-CSYZDTNESA-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