General Information of the Compound
Compound ID
CP0359994
Compound Name
6-[(1S)-1-[6-(4-methoxy-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
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Structure
Formula
C24H21N5O
Molecular Weight
395.466
Canonical SMILES
COc1ccc(cc1C)-c1ccc2nnc([C@@H](C)c3ccc4ncccc4c3)n2n1
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InChI
InChI=1S/C24H21N5O/c1-15-13-19(7-10-22(15)30-3)21-9-11-23-26-27-24(29(23)28-21)16(2)17-6-8-20-18(14-17)5-4-12-25-20/h4-14,16H,1-3H3/t16-/m0/s1
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InChIKey
UPHNKBAVAUUPDS-INIZCTEOSA-N
Physicochemical Property
logP
4.80832
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
65.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 73293717
ChEMBL ID
CHEMBL2431824
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: PT01201, Hepatocyte growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3 nM