General Information of the Compound
Compound ID
CP0871646
Compound Name
2-(1'-acryloyl-1',2',3',6'-tetrahydro-[2,4'-bipyridin]-5-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methylbutanamide
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Structure
Formula
C24H29N5O2
Molecular Weight
419.529
Canonical SMILES
C=CC(=O)N1CC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cn2)CC1
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InChI
InChI=1S/C24H29N5O2/c1-4-22(30)29-11-9-17(10-12-29)19-8-7-18(14-25-19)23(15(2)3)24(31)26-21-13-20(27-28-21)16-5-6-16/h4,7-9,13-16,23H,1,5-6,10-12H2,2-3H3,(H2,26,27,28,31)
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InChIKey
FZZUUJUCXYDSIW-UHFFFAOYSA-N
Physicochemical Property
logP
3.8621
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
90.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 139558790
ChEMBL ID
CHEMBL4790458
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: PT04296, Cyclin-dependent kinase 12
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Kd > 100 nM
   TI
   LI
   LO
   TS