General Information of the Compound
Compound ID
CP0569416
Compound Name
US11254663, Example 440
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Structure
Formula
C34H41FN4O3
Molecular Weight
572.725
Canonical SMILES
CCOc1ccc(cn1)-c1cccc(c1)N(CC12CCC(CC1)(CC2)c1noc(n1)C(C)(C)C)C(=O)C12CC(F)(C1)C2
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InChI
InChI=1S/C34H41FN4O3/c1-5-41-26-10-9-24(18-36-26)23-7-6-8-25(17-23)39(29(40)33-19-34(35,20-33)21-33)22-31-11-14-32(15-12-31,16-13-31)27-37-28(42-38-27)30(2,3)4/h6-10,17-18H,5,11-16,19-22H2,1-4H3
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InChIKey
LZAAIKZDZIQENI-UHFFFAOYSA-N
Physicochemical Property
logP
7.3452
Rotatable Bonds
8
Heavy Atom Count
42
Polar Areas
81.35
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
42

"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: 155060824
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 104 nM
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