General Information of the Compound
Compound ID
CP0471497
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-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
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Structure
Formula
C54H103N17O10S
Molecular Weight
1182.594
Canonical SMILES
CSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(N)=O
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InChI
InChI=1S/C54H103N17O10S/c1-29(2)25-39(63-34(11)72)48(77)68-41(27-31(5)6)50(79)70-42(28-32(7)8)51(80)69-40(26-30(3)4)49(78)66-38(19-16-23-62-54(59)60)47(76)71-43(33(9)10)52(81)67-36(17-13-14-21-55)46(75)65-37(18-15-22-61-53(57)58)45(74)64-35(44(56)73)20-24-82-12/h29-33,35-43H,13-28,55H2,1-12H3,(H2,56,73)(H,63,72)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,77)(H,69,80)(H,70,79)(H,71,76)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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InChIKey
HIQLTFVNXFEDJV-GMIRWQTLSA-N
Physicochemical Property
logP
-0.89616
Rotatable Bonds
42
Heavy Atom Count
82
Polar Areas
454.81
Hydrogen Bond Donor Count
17
Hydrogen Bond Acceptor Count
14
Complexity
82

"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: 145985285
ChEMBL ID
CHEMBL4245293
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000090 Schneider 2 Drosophila melanogaster (Fruit fly)  1
1
Ki = 170 nM
   TI
   LI
   LO
   TS
Protein ID: PT04551, Proprotein convertase subtilisin/kexin type 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000090 Schneider 2 Drosophila melanogaster (Fruit fly)  1
1
Ki = 32 nM
   TI
   LI
   LO
   TS