General Information of the Compound
Compound ID
CP0157756
Compound Name
(2S)-1-[(2S)-2-(1R)-3-oxocyclopentylcarboxamido]-3-(2-propyl-1H-imidazolyl)propanoyl]azalone-2-carboxamide
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Structure
Formula
C20H29N5O4
Molecular Weight
403.483
Canonical SMILES
CCCc1ncc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)[nH]1
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InChI
InChI=1S/C20H29N5O4/c1-2-4-17-22-11-13(23-17)10-15(24-19(28)12-6-7-14(26)9-12)20(29)25-8-3-5-16(25)18(21)27/h11-12,15-16H,2-10H2,1H3,(H2,21,27)(H,22,23)(H,24,28)/t12-,15+,16+/m1/s1
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InChIKey
DZUMYPZALGFWNE-KCXAZCMYSA-N
Physicochemical Property
logP
0.235
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
138.25
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 44422092
ChEMBL ID
CHEMBL374625
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: PT04767, Thyrotropin-releasing hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001022 HEK293EM Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki > 100000 nM
Protein ID: PT09875, Thyrotropin-releasing hormone receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001022 HEK293EM Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki > 100000 nM