General Information of the Compound
Compound ID
CP0475436
Compound Name
N,N-dimethyl-2-(tetrazolo[1,5-c]quinazolin-5-ylsulfanyl)ethanamine
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Structure
Formula
C12H14N6S
Molecular Weight
274.353
Canonical SMILES
CN(C)CCSc1nc2ccccc2c2nnnn12
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InChI
InChI=1S/C12H14N6S/c1-17(2)7-8-19-12-13-10-6-4-3-5-9(10)11-14-15-16-18(11)12/h3-6H,7-8H2,1-2H3
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InChIKey
RGFBLHAWTZMUAK-UHFFFAOYSA-N
Physicochemical Property
logP
1.3262
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
59.21
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
19

"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: 45833388
ChEMBL ID
CHEMBL1923525
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 707.95 nM
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