General Information of the Compound
Compound ID
CP0473007
Compound Name
methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoyl]-methylamino]acetate
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Structure
Formula
C30H38N4O6
Molecular Weight
550.656
Canonical SMILES
COC(=O)CN(C)C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
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InChI
InChI=1S/C30H38N4O6/c1-20(2)18-34-24(28-25(38-4)13-10-14-26(28)39-5)17-23(32-34)29(36)31-22(16-15-21-11-8-7-9-12-21)30(37)33(3)19-27(35)40-6/h7-14,17,20,22H,15-16,18-19H2,1-6H3,(H,31,36)/t22-/m0/s1
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InChIKey
NDCHJRYZZHZGFB-QFIPXVFZSA-N
Physicochemical Property
logP
3.5859
Rotatable Bonds
13
Heavy Atom Count
40
Polar Areas
111.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 118568988
ChEMBL ID
CHEMBL4640653
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: PT05078, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 27 nM
   TI
   LI
   LO
   TS
2
EC50 = 266 nM
   TI
   LI
   LO
   TS
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 = 207 nM
   TI
   LI
   LO
   TS
2
Ki = 134 nM
   TI
   LI
   LO
   TS
Protein ID: PT01197, Type-1 angiotensin II receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS