General Information of the Compound
Compound ID
CP0578522
Compound Name
4-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
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Structure
Formula
C9H11N3O
Molecular Weight
177.207
Canonical SMILES
Cc1c2CCNc2ncc1C(N)=O
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InChI
InChI=1S/C9H11N3O/c1-5-6-2-3-11-9(6)12-4-7(5)8(10)13/h4H,2-3H2,1H3,(H2,10,13)(H,11,12)
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InChIKey
MVJNPRRTTWWBGF-UHFFFAOYSA-N
Physicochemical Property
logP
0.45692
Rotatable Bonds
1
Heavy Atom Count
13
Polar Areas
68.01
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
13

"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: 168299237
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: PT03914, Nicotinamide N-methyltransferase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000002 K-562 Homo sapiens (Human)  1
1
IC50 = 23 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 102 nM