General Information of the Compound
Compound ID
CP0548669
Compound Name
ethyl 4-[13-chloro-5-(difluoromethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
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Structure
Formula
C23H23ClF2N2O2
Molecular Weight
432.898
Canonical SMILES
CCOC(=O)N1CCC(CC1)=C1c2ccc(Cl)cc2CCc2ccc(nc12)C(F)F
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InChI
InChI=1S/C23H23ClF2N2O2/c1-2-30-23(29)28-11-9-14(10-12-28)20-18-7-6-17(24)13-16(18)4-3-15-5-8-19(22(25)26)27-21(15)20/h5-8,13,22H,2-4,9-12H2,1H3
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InChIKey
CIGFXIOOVYMTSM-UHFFFAOYSA-N
Physicochemical Property
logP
5.8254
Rotatable Bonds
2
Heavy Atom Count
30
Polar Areas
42.43
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 156009766
ChEMBL ID
CHEMBL4634510
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: PT01206, Histamine H1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Kd > 1000 nM
   TI
   LI
   LO
   TS