General Information of the Compound
Compound ID
CP0037980
Compound Name
(4-chlorophenyl)-[4-(4-pyridylmethyl)phthalazin-1-yl]amine
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Synonyms
1-(4-chloroanilino)-4-(4-pyridylmethyl)phthalazine
1-Phthalazinamine,N-(4-chlorophenyl)-4-(4-pyridinylmethyl)-
212141-54-3
5DX9U76296
CGP 79787
CGP-79787
CHEBI:90620
CHEMBL101253
DSSTox_CID_26919
N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
NCGC00181350-01
PTK-787
PTK/ZK
PTK787
Pynasunate
UNII-5DX9U76296
VATALANIB
Vatalanib
Vatalanib (free base)
Vatalanib base
Vatalanib free base
Vatalinib
YCOYDOIWSSHVCK-UHFFFAOYSA-N
ZK-232934
ZK222584
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Structure
Formula
C20H15ClN4
Molecular Weight
346.821
Canonical SMILES
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
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InChI
InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
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InChIKey
YCOYDOIWSSHVCK-UHFFFAOYSA-N
CAS
212141-54-3
Physicochemical Property
logP
5.0126
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
50.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 151194
SID: 14827532
ChEMBL ID
CHEMBL101253
DrugBank ID
DB04879
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: PT00864, Vascular endothelial growth factor receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 < 15 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 21 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 16 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM
2 IC50 = 20 nM
3 IC50 = 37 nM
4 IC50 = 42 nM
5 IC50 = 43 nM
6 IC50 = 54 nM
7 IC50 = 63 nM
8 IC50 < 100 nM
9 IC50 = 138 nM
10 IC50 = 140 nM
11 IC50 = 160 nM
12 IC50 = 180 nM
13 IC50 = 198.3 nM
14 IC50 = 6308.1 nM
15 IC50 = 6754 nM
16 Kd = 62 nM
17 Kd = 70 nM
Clinical Information about the Compound
Drug 1 ( VATALANIB )
Drug Name VATALANIB
Indication
Solid tumour/cancer
Phase 2
Target(s)
Vascular endothelial growth factor receptor 3 (FLT-4)
 Target Info 
Inhibitor
VEGFR1 messenger RNA (VEGFR1 mRNA)
 Target Info 
Inhibitor
Epidermal growth factor receptor (EGFR)
 Target Info 
Inhibitor
Vascular endothelial growth factor receptor 2 (KDR)
 Target Info 
Inhibitor