General Information of the Compound
Compound ID
CP0560438
Compound Name
(4S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
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Structure
Formula
C23H36N6O5S
Molecular Weight
508.645
Canonical SMILES
C[C@H]1CCN(C(C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2CC(C)CNc12
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InChI
InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17-,18?/m0/s1
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InChIKey
KXNPVXPOPUZYGB-JWFMREHNSA-N
Physicochemical Property
logP
0.7029
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
180.21
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 44358382
ChEMBL ID
CHEMBL140413
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: PT03005, Serine protease hepsin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000265 NS0 Mus musculus (Mouse)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS