General Information of the Compound
Compound ID
CP0161514
Compound Name
2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(6-methylpyridin-3-yl)pyridazin-3-yl]acetamide
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Structure
Formula
C22H22N6O3
Molecular Weight
418.457
Canonical SMILES
Cc1ccc(cn1)-c1ccc(NC(=O)CN2CCCC3=C2C(=O)N(C2CC2)C3=O)nn1
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InChI
InChI=1S/C22H22N6O3/c1-13-4-5-14(11-23-13)17-8-9-18(26-25-17)24-19(29)12-27-10-2-3-16-20(27)22(31)28(21(16)30)15-6-7-15/h4-5,8-9,11,15H,2-3,6-7,10,12H2,1H3,(H,24,26,29)
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InChIKey
AWFKDFGAFDJYLS-UHFFFAOYSA-N
Physicochemical Property
logP
1.66662
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
108.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 118174040
ChEMBL ID
CHEMBL4103356
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: PT04895, Protein-serine O-palmitoleoyltransferase porcupine
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 12 nM
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