General Information of the Compound
Compound ID
CP0069483
Compound Name
[1-[(2-aminopyridin-4-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-8-yl)piperidin-1-yl]methanone
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Structure
Formula
C26H33FN8OS
Molecular Weight
524.67
Canonical SMILES
Cc1nnc2CN(Cc3ccsc3-n12)C1CCN(CC1)C(=O)C1(F)CCN(Cc2ccnc(N)c2)CC1
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InChI
InChI=1S/C26H33FN8OS/c1-18-30-31-23-17-34(16-20-5-13-37-24(20)35(18)23)21-3-9-33(10-4-21)25(36)26(27)6-11-32(12-7-26)15-19-2-8-29-22(28)14-19/h2,5,8,13-14,21H,3-4,6-7,9-12,15-17H2,1H3,(H2,28,29)
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InChIKey
UADYGGCZODNWRD-UHFFFAOYSA-N
Physicochemical Property
logP
2.92532
Rotatable Bonds
4
Heavy Atom Count
37
Polar Areas
96.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
37

"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: 72375120
ChEMBL ID
CHEMBL2436620
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1 nM
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