General Information of the Compound
Compound ID
CP0439730
Compound Name
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
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Structure
Formula
C33H61NO6
Molecular Weight
567.852
Canonical SMILES
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
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InChI
InChI=1S/C33H61NO6/c1-8-10-12-14-15-16-17-18-19-21-26(24-29-27(30(35)39-29)22-20-13-11-9-2)38-31(36)28(23-25(3)4)34-32(37)40-33(5,6)7/h25-29H,8-24H2,1-7H3,(H,34,37)/t26-,27-,28-,29-/m0/s1
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InChIKey
QPHIZYHQRDPNLA-DZUOILHNSA-N
Physicochemical Property
logP
8.6606
Rotatable Bonds
22
Heavy Atom Count
40
Polar Areas
90.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 44589030
ChEMBL ID
CHEMBL458623
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: PT04933, Diacylglycerol lipase-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
IC50 > 25000 nM
   TI
   LI
   LO
   TS