General Information of the Compound
Compound ID
CP0382544
Compound Name
7-[(1S)-1-(3-hydroxyphenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
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Structure
Formula
C21H21N5O2
Molecular Weight
375.432
Canonical SMILES
C[C@H](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c1cccc(O)c1
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InChI
InChI=1S/C21H21N5O2/c1-13(14-6-4-8-16(27)10-14)26-18-17(21(2,3)19(26)28)12-23-20(25-18)24-15-7-5-9-22-11-15/h4-13,27H,1-3H3,(H,23,24,25)/t13-/m0/s1
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InChIKey
UHEQNWGXIQUUOV-ZDUSSCGKSA-N
Physicochemical Property
logP
3.7062
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
91.24
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 134130397
ChEMBL ID
CHEMBL3884318
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: PT01667, MAP/microtubule affinity-regulating kinase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 270 nM
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