General Information of the Compound
Compound ID
CP0508730
Compound Name
US8835436, Example 88
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Structure
Formula
C31H31BrCl3N5O
Molecular Weight
675.886
Canonical SMILES
CCc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1
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InChI
InChI=1S/C31H31BrCl3N5O/c1-2-28-29(31(41)36-13-4-14-38-15-17-39(18-16-38)25-6-3-5-22(33)19-25)37-30(26-12-9-23(34)20-27(26)35)40(28)24-10-7-21(32)8-11-24/h3,5-12,19-20H,2,4,13-18H2,1H3,(H,36,41)
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InChIKey
RRISOQPBQQGKQY-UHFFFAOYSA-N
Physicochemical Property
logP
7.7665
Rotatable Bonds
9
Heavy Atom Count
41
Polar Areas
53.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
41

"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: 49868694
SID: 104543636
ChEMBL ID
CHEMBL3681371
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1262 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 321 nM
   TI
   LI
   LO
   TS