General Information of the Compound
Compound ID
CP0105654
Compound Name
N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(6-oxopyrimidin-1-yl)acetamide
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Structure
Formula
C24H26N4O3
Molecular Weight
418.497
Canonical SMILES
O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)Cn3cnccc3=O)cc2)N1)c1ccccc1
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InChI
InChI=1S/C24H26N4O3/c29-22(15-28-16-25-13-12-23(28)30)27-19-8-6-17(7-9-19)14-20-10-11-21(26-20)24(31)18-4-2-1-3-5-18/h1-9,12-13,16,20-21,24,26,31H,10-11,14-15H2,(H,27,29)/t20-,21+,24+/m0/s1
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InChIKey
URTFFBLBZSMIET-YZUZCNPQSA-N
Physicochemical Property
logP
2.2787
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
96.25
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 44472592
SID: 85752516
ChEMBL ID
CHEMBL3764950
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: PT01493, Beta-3 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 3.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 700 nM
   TI
   LI
   LO
   TS