General Information of the Compound
Compound ID
CP0460750
Compound Name
(2R)-N-[3-[2-[(2-fluoropyridin-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
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Structure
Formula
C26H29FN8O
Molecular Weight
488.571
Canonical SMILES
C[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cccnc2F)ncc1C
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InChI
InChI=1S/C26H29FN8O/c1-16-14-30-26(32-21-8-5-9-28-24(21)27)33-22(16)19-15-29-23-18(19)6-4-7-20(23)31-25(36)17(2)35-12-10-34(3)11-13-35/h4-9,14-15,17,29H,10-13H2,1-3H3,(H,31,36)(H,30,32,33)/t17-/m1/s1
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InChIKey
YTXXSESRXPGXSC-QGZVFWFLSA-N
Physicochemical Property
logP
3.78542
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
102.07
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 155532106
ChEMBL ID
CHEMBL4466590
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 = 80 nM
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