General Information of the Compound
Compound ID
CP0247982
Compound Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(4-carbamimidoylphenyl)methyl]hexanamide
    Show/Hide
Structure
Formula
C51H90N14O8
Molecular Weight
1027.371
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)NCc1ccc(cc1)C(N)=N
    Show/Hide
InChI
InChI=1S/C51H90N14O8/c1-28(2)23-38(59-33(11)66)46(69)62-40(25-30(5)6)48(71)64-41(26-31(7)8)49(72)63-39(24-29(3)4)47(70)60-37(16-14-22-57-51(55)56)45(68)65-42(32(9)10)50(73)61-36(15-12-13-21-52)44(67)58-27-34-17-19-35(20-18-34)43(53)54/h17-20,28-32,36-42H,12-16,21-27,52H2,1-11H3,(H3,53,54)(H,58,67)(H,59,66)(H,60,70)(H,61,73)(H,62,69)(H,63,72)(H,64,71)(H,65,68)(H4,55,56,57)/t36-,37-,38+,39-,40-,41-,42-/m0/s1
    Show/Hide
InChIKey
UFNWIBYSOUCSGW-CNXVDZONSA-N
Physicochemical Property
logP
1.23304
Rotatable Bonds
34
Heavy Atom Count
73
Polar Areas
370.59
Hydrogen Bond Donor Count
14
Hydrogen Bond Acceptor Count
11
Complexity
73

"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
CID: 71608634
ChEMBL ID
CHEMBL4103458
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 = 9.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 9.8 nM
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 = 4.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 4.9 nM
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 = 25000 nM
   TI
   LI
   LO
   TS