General Information of the Compound
Compound ID
CP0570183
Compound Name
(2R)-2-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
C[C@@H]1Cc2cc(cnc2N1)C(N)=O
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InChI
InChI=1S/C9H11N3O/c1-5-2-6-3-7(8(10)13)4-11-9(6)12-5/h3-5H,2H2,1H3,(H2,10,13)(H,11,12)/t5-/m1/s1
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InChIKey
HLBSXLCCTVSVBK-RXMQYKEDSA-N
Physicochemical Property
logP
0.537
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: 168299871
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 = 38 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 42 nM
2 Km = 13880 nM
3 Km = 20170 nM