General Information of the Compound
Compound ID
CP0957781
Compound Name
(S)-N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-2-(isobutylamino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxamide
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Structure
Formula
C20H25ClFN5O2
Molecular Weight
421.904
Canonical SMILES
CC(C)CNc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
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InChI
InChI=1S/C20H25ClFN5O2/c1-12(2)8-23-19-24-9-14-5-6-27(10-17(14)25-19)20(29)26-18(11-28)13-3-4-16(22)15(21)7-13/h3-4,7,9,12,18,28H,5-6,8,10-11H2,1-2H3,(H,26,29)(H,23,24,25)/t18-/m1/s1
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InChIKey
HEEXTLYQAMGEAZ-GOSISDBHSA-N
Physicochemical Property
logP
3.1383
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
90.38
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 118369772
ChEMBL ID
CHEMBL3357949
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: PT00850, Mitogen-activated protein kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
IC50 = 513 nM
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