General Information of the Compound
Compound ID
CP0552493
Compound Name
US9481682, 155
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Structure
Formula
C29H26F3N7O4
Molecular Weight
593.566
Canonical SMILES
CC(=O)Oc1cc(ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F
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InChI
InChI=1S/C29H26F3N7O4/c1-15(40)43-21-12-16(28(42)36-22-13-18(8-9-34-22)29(30,31)32)3-6-20(21)24-25-26(33)35-10-11-38(25)27(37-24)17-2-4-19-5-7-23(41)39(19)14-17/h3,6,8-13,17,19H,2,4-5,7,14H2,1H3,(H2,33,35)(H,34,36,42)/t17-,19+/m1/s1
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InChIKey
IDOKZXOGSPQKKF-MJGOQNOKSA-N
Physicochemical Property
logP
4.4383
Rotatable Bonds
5
Heavy Atom Count
43
Polar Areas
144.81
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
43

"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: 90283868
ChEMBL ID
CHEMBL4106583
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: PT01308, Tyrosine-protein kinase BTK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 3.9 nM
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