General Information of the Compound
Compound ID
CP0541621
Compound Name
(R)-N-(1-(1-(4-(ethylcarbamoyl)phenyl)ethylcarbamoyl)cyclopropyl)pyrimidine-5-carboxamide
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Structure
Formula
C20H23N5O3
Molecular Weight
381.436
Canonical SMILES
CCNC(=O)c1ccc(cc1)[C@@H](C)NC(=O)C1(CC1)NC(=O)c1cncnc1
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InChI
InChI=1S/C20H23N5O3/c1-3-23-17(26)15-6-4-14(5-7-15)13(2)24-19(28)20(8-9-20)25-18(27)16-10-21-12-22-11-16/h4-7,10-13H,3,8-9H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/t13-/m1/s1
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InChIKey
AIKMOFNDAYQBRB-CYBMUJFWSA-N
Physicochemical Property
logP
1.3661
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
113.08
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 46229895
ChEMBL ID
CHEMBL591110
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: PT01032, B1 bradykinin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000411 IMR-90 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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