General Information of the Compound
Compound ID
CP0417525
Compound Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(4-carbamimidoylphenyl)methyl]hexanamide
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Structure
Formula
C49H86N14O9
Molecular Weight
1015.316
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)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
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InChI
InChI=1S/C49H86N14O9/c1-26(2)22-36(60-45(69)37(23-27(3)4)61-46(70)38(24-28(5)6)62-48(72)40(30(9)64)57-31(10)65)44(68)58-35(15-13-21-55-49(53)54)43(67)63-39(29(7)8)47(71)59-34(14-11-12-20-50)42(66)56-25-32-16-18-33(19-17-32)41(51)52/h16-19,26-30,34-40,64H,11-15,20-25,50H2,1-10H3,(H3,51,52)(H,56,66)(H,57,65)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,62,72)(H,63,67)(H4,53,54,55)/t30-,34+,35+,36+,37+,38+,39+,40+/m1/s1
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InChIKey
NJUOIYIFFZGQOM-JYGHTJCZSA-N
Physicochemical Property
logP
-0.43226
Rotatable Bonds
33
Heavy Atom Count
72
Polar Areas
390.82
Hydrogen Bond Donor Count
15
Hydrogen Bond Acceptor Count
12
Complexity
72

"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: 137660373
ChEMBL ID
CHEMBL4097058
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 = 2.4 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 = 4 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 = 140000 nM
   TI
   LI
   LO
   TS
CL000141 LNCaP
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 110000 nM
   TI
   LI
   LO
   TS