General Information of the Compound
Compound ID
CP0920629
Compound Name
(R)-2-((S)-2,4-dimethylpiperazin-1-yl)-N-(3-(2-(3-methoxy-1-methyl-1H-pyrazol-4-ylamino)pyrimidin-4-yl)-1H-indol-7-yl)propanamide
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Structure
Formula
C26H33N9O2
Molecular Weight
503.611
Canonical SMILES
COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1
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InChI
InChI=1S/C26H33N9O2/c1-16-14-33(3)11-12-35(16)17(2)24(36)29-21-8-6-7-18-19(13-28-23(18)21)20-9-10-27-26(30-20)31-22-15-34(4)32-25(22)37-5/h6-10,13,15-17,28H,11-12,14H2,1-5H3,(H,29,36)(H,27,30,31)/t16-,17+/m0/s1
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InChIKey
UAKGPERAUAMZPO-DLBZAZTESA-N
Physicochemical Property
logP
3.0735
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
116.23
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
37

"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: 126715387
ChEMBL ID
CHEMBL4102286
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: PT01659, Tyrosine-protein kinase JAK1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000157 NCI-H1975 Homo sapiens (Human)  1
1
IC50 = 643 nM
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