General Information of the Compound
Compound ID
CP0183373
Compound Name
tert-butyl N-[5-[[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxopentyl]carbamate
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Structure
Formula
C23H25ClN6O4
Molecular Weight
484.944
Canonical SMILES
CC(C)(C)OC(=O)NCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
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InChI
InChI=1S/C23H25ClN6O4/c1-23(2,3)34-22(32)25-11-5-4-8-18(31)27-21-26-16-10-9-14(24)13-15(16)20-28-19(29-30(20)21)17-7-6-12-33-17/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3,(H,25,32)(H,26,27,31)
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InChIKey
NWQOISHEOCXBGE-UHFFFAOYSA-N
Physicochemical Property
logP
4.8244
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
123.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 10624745
SID: 15655210
ChEMBL ID
CHEMBL98570
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 22 nM
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   LI
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