General Information of the Compound
Compound ID
CP0493188
Compound Name
4-{methyl[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-yl]amino}benzonitrile
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Structure
Formula
C30H41N3
Molecular Weight
443.679
Canonical SMILES
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)c1ccc(cc1)C#N
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InChI
InChI=1S/C30H41N3/c1-20-26-11-12-28-25-10-7-22-17-24(33(4)23-8-5-21(18-31)6-9-23)13-15-29(22,2)27(25)14-16-30(26,28)19-32(20)3/h5-9,20,24-28H,10-17,19H2,1-4H3/t20-,24-,25+,26+,27-,28-,29-,30-/m0/s1
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InChIKey
VPUJJAUTVKQOIW-HLOIHJJFSA-N
Physicochemical Property
logP
6.25608
Rotatable Bonds
2
Heavy Atom Count
33
Polar Areas
30.27
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
33

"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: 25053347
SID: 56389566
ChEMBL ID
CHEMBL454664
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
CL000049 C6 Rattus norvegicus (Rat)  1
1
Ki = 1.66 nM
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   LI
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