General Information of the Compound
Compound ID
CP0939905
Compound Name
N-acetyl-(S)-prolyl-(S)-leucylglycylglycine
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Structure
Formula
C17H28N4O6
Molecular Weight
384.433
Canonical SMILES
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)O
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InChI
InChI=1S/C17H28N4O6/c1-10(2)7-12(16(26)19-8-14(23)18-9-15(24)25)20-17(27)13-5-4-6-21(13)11(3)22/h10,12-13H,4-9H2,1-3H3,(H,18,23)(H,19,26)(H,20,27)(H,24,25)/t12-,13-/m0/s1
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InChIKey
DNVPRVJXKWSYMH-STQMWFEESA-N
Physicochemical Property
logP
-1.1548
Rotatable Bonds
9
Heavy Atom Count
27
Polar Areas
144.91
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 71456012
ChEMBL ID
CHEMBL2207134
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: PT02659, Peptidyl-glycine alpha-amidating monooxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000506 DMS 53 Homo sapiens (Human)  1
1
Km = 660000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Km = 550000 nM