General Information of the Compound
Compound ID
CP0380844
Compound Name
(5S)-5-amino-6-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-6-oxohexanoic acid
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Structure
Formula
C10H19BN2O6
Molecular Weight
274.082
Canonical SMILES
N[C@@H](CCCC(O)=O)C(=O)N1C[C@H](O)C[C@H]1B(O)O
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InChI
InChI=1S/C10H19BN2O6/c12-7(2-1-3-9(15)16)10(17)13-5-6(14)4-8(13)11(18)19/h6-8,14,18-19H,1-5,12H2,(H,15,16)/t6-,7+,8+/m1/s1
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InChIKey
TUHONCVWZIUJQF-CSMHCCOUSA-N
Physicochemical Property
logP
-2.4576
Rotatable Bonds
6
Heavy Atom Count
19
Polar Areas
144.32
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
19

"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: 70682268
SID: 163452701
ChEMBL ID
CHEMBL2063039
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: PT00907, Dipeptidyl peptidase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 17 nM
   TI
   LI
   LO
   TS
Protein ID: PT00975, Dipeptidyl peptidase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 114 nM
   TI
   LI
   LO
   TS
Protein ID: PT01238, Dipeptidyl peptidase 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 40 nM
   TI
   LI
   LO
   TS