General Information of the Compound
Compound ID
CP0303695
Compound Name
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2R,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
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Structure
Formula
C22H27Cl2N5O3
Molecular Weight
480.396
Canonical SMILES
C[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CCO[C@@H](CO)C3)nc2C1)c1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C22H27Cl2N5O3/c1-13(14-2-3-18(23)19(24)8-14)26-22(31)29-6-4-15-10-25-21(28-20(15)11-29)27-16-5-7-32-17(9-16)12-30/h2-3,8,10,13,16-17,30H,4-7,9,11-12H2,1H3,(H,26,31)(H,25,27,28)/t13-,16+,17-/m1/s1
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InChIKey
TYQOIFDVJMCWNW-XOKHGSTOSA-N
Physicochemical Property
logP
3.5641
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
99.61
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 90645248
ChEMBL ID
CHEMBL3298199
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 = 7 nM
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