General Information of the Compound
Compound ID
CP0441516
Compound Name
US8835444, 3.3
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Formula
C24H26ClFN4O
Molecular Weight
440.95
Canonical SMILES
Cc1cc(nn1C[C@H]1CC[C@H](CC1)NC(=O)c1cc(Cl)cnc1C)-c1ccc(F)cc1
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InChI
InChI=1S/C24H26ClFN4O/c1-15-11-23(18-5-7-20(26)8-6-18)29-30(15)14-17-3-9-21(10-4-17)28-24(31)22-12-19(25)13-27-16(22)2/h5-8,11-13,17,21H,3-4,9-10,14H2,1-2H3,(H,28,31)/t17-,21+
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InChIKey
HDVKCZBTJPPTOY-UEDWGHLCSA-N
Physicochemical Property
logP
5.34324
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
59.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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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ChEMBL ID
CHEMBL3681382
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: PT01588, Corticotropin-releasing factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 180 nM
   TI
   LI
   LO
   TS
Protein ID: PT02921, Corticotropin-releasing factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 4630 nM
   TI
   LI
   LO
   TS