General Information of the Compound
Compound ID
CP0257242
Compound Name
[(2S)-1-methylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
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Structure
Formula
C19H24N6O
Molecular Weight
352.442
Canonical SMILES
CN1CCC[C@H]1C(=O)N1CCC(CC1)n1cnc2cnc3[nH]ccc3c12
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InChI
InChI=1S/C19H24N6O/c1-23-8-2-3-16(23)19(26)24-9-5-13(6-10-24)25-12-22-15-11-21-18-14(17(15)25)4-7-20-18/h4,7,11-13,16H,2-3,5-6,8-10H2,1H3,(H,20,21)/t16-/m0/s1
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InChIKey
USLJYMUSNAVLMJ-INIZCTEOSA-N
Physicochemical Property
logP
2.1703
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
70.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 58395366
SID: 144113921
ChEMBL ID
CHEMBL2152404
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: PT01659, Tyrosine-protein kinase JAK1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000128 TF-1 Homo sapiens (Human)  1
1
EC50 > 8600 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 15 nM