General Information of the Compound
Compound ID
CP0479055
Compound Name
2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-(2-phenylethyl)phthalazin-1-one
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Structure
Formula
C22H25N3O
Molecular Weight
347.462
Canonical SMILES
CN1CCC[C@@H]1Cn1nc(CCc2ccccc2)c2ccccc2c1=O
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InChI
InChI=1S/C22H25N3O/c1-24-15-7-10-18(24)16-25-22(26)20-12-6-5-11-19(20)21(23-25)14-13-17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-16H2,1H3/t18-/m1/s1
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InChIKey
VHHWNRROUCRXSK-GOSISDBHSA-N
Physicochemical Property
logP
3.2759
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
38.13
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 52937828
SID: 123077899
ChEMBL ID
CHEMBL1767152
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: PT01206, Histamine H1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 31.62 nM
   TI
   LI
   LO
   TS
Protein ID: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 1995.26 nM
   TI
   LI
   LO
   TS