General Information of the Compound
Compound ID
CP0252365
Compound Name
(R)-N-(2-methoxyphenethyl)-4-((diethylamino)methyl)-N-(pyrrolidin-3-yl)benzamide
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Synonyms
(-)-PF-429242
(R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benz amide
(R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benzamide
4-[(Diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-(3R)-3-pyrrolidinylbenzamide
49WB3OA7VN
947303-87-9
AKOS015998619
ANW-47048
BDBM50216181
Benzamide, 4-((diethylamino)methyl)-N-(2-(
C25H35N3O2
CHEMBL233611
CTK8B5018
DTXSID00635376
EX-A1409
J-502224
PF 429242
PF-429242
PF429242
RL05965
SCHEMBL2742702
UNII-49WB3OA7VN
ZINC28823615
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Structure
Formula
C25H35N3O2
Molecular Weight
409.574
Canonical SMILES
CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1OC)[C@@H]1CCNC1
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InChI
InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1
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InChIKey
XKPJTOHUPQWSOJ-HSZRJFAPSA-N
Physicochemical Property
logP
3.5838
Rotatable Bonds
10
Heavy Atom Count
30
Polar Areas
44.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 23661637
SID: 46535126
ChEMBL ID
CHEMBL233611
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: PT02016, Membrane-bound transcription factor site-1 protease
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 170 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PF-429242 )
Drug Name PF-429242
Target(s)
Endopeptidase S1P (MBTPS1)
 Target Info 
Inhibitor