General Information of the Compound
Compound ID
CP0100535
Compound Name
tert-butyl N-[7-[[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-7-oxoheptyl]carbamate
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Structure
Formula
C25H29ClN6O4
Molecular Weight
512.998
Canonical SMILES
CC(C)(C)OC(=O)NCCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
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InChI
InChI=1S/C25H29ClN6O4/c1-25(2,3)36-24(34)27-13-7-5-4-6-10-20(33)29-23-28-18-12-11-16(26)15-17(18)22-30-21(31-32(22)23)19-9-8-14-35-19/h8-9,11-12,14-15H,4-7,10,13H2,1-3H3,(H,27,34)(H,28,29,33)
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InChIKey
NZBRTWDJHACSSA-UHFFFAOYSA-N
Physicochemical Property
logP
5.6046
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
123.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
36

"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: 10673341
SID: 15706115
ChEMBL ID
CHEMBL318501
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 = 53.7 nM
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