General Information of the Compound
Compound ID
CP0530725
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-aminophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
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Structure
Formula
C58H104N18O10
Molecular Weight
1213.586
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(N)cc1)C(N)=O
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InChI
InChI=1S/C58H104N18O10/c1-31(2)26-43(68-36(11)77)52(82)73-45(28-33(5)6)54(84)75-46(29-34(7)8)55(85)74-44(27-32(3)4)53(83)70-41(18-15-25-67-58(64)65)51(81)76-47(35(9)10)56(86)71-39(16-12-13-23-59)49(79)69-40(17-14-24-66-57(62)63)50(80)72-42(48(61)78)30-37-19-21-38(60)22-20-37/h19-22,31-35,39-47H,12-18,23-30,59-60H2,1-11H3,(H2,61,78)(H,68,77)(H,69,79)(H,70,83)(H,71,86)(H,72,80)(H,73,82)(H,74,85)(H,75,84)(H,76,81)(H4,62,63,66)(H4,64,65,67)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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InChIKey
XMYNGUGMVGMFEP-CSYZDTNESA-N
Physicochemical Property
logP
-0.82436
Rotatable Bonds
41
Heavy Atom Count
86
Polar Areas
480.83
Hydrogen Bond Donor Count
18
Hydrogen Bond Acceptor Count
14
Complexity
86

"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).

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PubChem ID
CID: 145984298
ChEMBL ID
CHEMBL4246646
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 Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000090 Schneider 2
 Cell Line Info 
Drosophila melanogaster (Fruit fly)  1
1
Ki = 130 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT04551, Proprotein convertase subtilisin/kexin type 6
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000090 Schneider 2
 Cell Line Info 
Drosophila melanogaster (Fruit fly)  1
1
Ki = 32 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000119 DU145
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 139000 nM
   TI
   LI
   LO
   TS
CL000141 LNCaP
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 170000 nM
   TI
   LI
   LO
   TS