General Information of the Compound
Compound ID
CP0330041
Compound Name
N-cyclopropyl-4-(2-pyridin-2-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
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Structure
Formula
C20H21N5O
Molecular Weight
347.422
Canonical SMILES
O=C(NC1CC1)c1cc2c(ccnc2[nH]1)N1CCCC1c1ccccn1
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InChI
InChI=1S/C20H21N5O/c26-20(23-13-6-7-13)16-12-14-17(8-10-22-19(14)24-16)25-11-3-5-18(25)15-4-1-2-9-21-15/h1-2,4,8-10,12-13,18H,3,5-7,11H2,(H,22,24)(H,23,26)
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InChIKey
FRNHHYUZCQHVBO-UHFFFAOYSA-N
Physicochemical Property
logP
3.1916
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
73.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 137641136
ChEMBL ID
CHEMBL4073623
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: PT03510, Oxidized purine nucleoside triphosphate hydrolase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000002 K-562 Homo sapiens (Human)  1
1
EC50 = 1.995 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 0.1 nM