General Information of the Compound
Compound ID
CP0520277
Compound Name
1-Oxo-1,2-dihydro-6H-pyrrolo[3,2,1-de]acridine-2-carboxylic acid (1H-imidazol-2-yl)-amide
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Structure
Formula
C19H14N4O2
Molecular Weight
330.347
Canonical SMILES
O=C(Nc1ncc[nH]1)C1C(=O)N2c3c1cccc3Cc1ccccc21
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InChI
InChI=1S/C19H14N4O2/c24-17(22-19-20-8-9-21-19)15-13-6-3-5-12-10-11-4-1-2-7-14(11)23(16(12)13)18(15)25/h1-9,15H,10H2,(H2,20,21,22,24)
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InChIKey
YMRKLCQGGRRJMD-UHFFFAOYSA-N
Physicochemical Property
logP
2.7145
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
78.09
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 14460004
ChEMBL ID
CHEMBL60498
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 24000 nM
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