General Information of the Compound
Compound ID
CP0342719
Compound Name
N-cyclopropyl-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide
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Structure
Formula
C18H19FN4O2
Molecular Weight
342.374
Canonical SMILES
Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1C(=O)NC1CC1
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InChI
InChI=1S/C18H19FN4O2/c19-14-6-3-10(8-13(14)17(24)21-11-4-5-11)9-15-16-12(2-1-7-20-16)18(25)23-22-15/h3,6,8,11,20H,1-2,4-5,7,9H2,(H,21,24)(H,23,25)
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InChIKey
GSUDRDASUYGWAN-UHFFFAOYSA-N
Physicochemical Property
logP
1.7501
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
86.88
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 25003293
SID: 56345433
ChEMBL ID
CHEMBL2058691
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: PT00839, Poly [ADP-ribose] polymerase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000337 C-4-I Homo sapiens (Human)  1
1
EC50 = 82 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 14 nM