General Information of the Compound
Compound ID
CP0547383
Compound Name
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
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Structure
Formula
C40H44N8O7S
Molecular Weight
780.908
Canonical SMILES
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
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InChI
InChI=1S/C40H44N8O7S/c41-29(20-23-7-13-26(49)14-8-23)36(53)46-32(21-24-9-15-27(50)16-10-24)38(55)47-33(22-25-11-17-28(51)18-12-25)37(54)45-31(5-3-19-44-40(42)43)35(52)39-48-30-4-1-2-6-34(30)56-39/h1-2,4,6-18,29,31-33,49-51H,3,5,19-22,41H2,(H,45,54)(H,46,53)(H,47,55)(H4,42,43,44)/t29-,31-,32-,33-/m0/s1
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InChIKey
HCTPBIOGHNIJMU-BBXFGWPUSA-N
Physicochemical Property
logP
2.36887
Rotatable Bonds
18
Heavy Atom Count
56
Polar Areas
265.87
Hydrogen Bond Donor Count
10
Hydrogen Bond Acceptor Count
11
Complexity
56

"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: 137653508
ChEMBL ID
CHEMBL4093487
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: PT03634, Transmembrane protease serine 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000090 Schneider 2 Drosophila melanogaster (Fruit fly)  1
1
Ki = 1.1 nM
   TI
   LI
   LO
   TS