UCSF

ZINC35902489

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 14th, 2009 30 Yes

Popular Name: 3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine 3-(1-(2,6-Dichloro-3-fluoropheny…

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CAS Numbers: 1415560-69-8 , 877399-52-5 , 877399-52-5, 877399-53-6 (acetate) , 877400-66-3 , [877399-52-5] , [877400-66-3]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.01 9.09 -96.36 5 6 2 84 452.361 5 ↓
Mid Mid (pH 6-8) 4.01 8.61 -52.37 4 6 1 83 451.353 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.11e-03 g/l DrugBank-experimental
Purity 95% Matrix Scientific
UniProt Database Links ALK_HUMAN; ALK_MOUSE ChEBI
Target c-Met, ALK Selleck Chemicals
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1159 0.28 Binding ≤ 10μM
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.29 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 2741 0.26 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.38 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.36 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 580 0.29 Binding ≤ 10μM
NTRK2-1-E Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 399 0.30 Binding ≤ 10μM
RON-1-E Macrophage-stimulating Protein Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
TIE2-1-E Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 448 0.30 Binding ≤ 10μM
UFO-1-E Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic Eukaryotes 294 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 1 0.42 Binding ≤ 1μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 18.3 0.36 Binding ≤ 1μM
INSR_HUMAN P06213 Insulin Receptor, Human 102 0.33 Binding ≤ 1μM
RON_MOUSE Q62190 Macrophage-stimulating Protein Receptor, Mouse 80 0.33 Binding ≤ 1μM
RON_HUMAN Q04912 Macrophage-stimulating Protein Receptor, Human 300 0.30 Binding ≤ 1μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 1 0.42 Binding ≤ 1μM
NTRK2_HUMAN Q16620 Neurotrophic Tyrosine Kinase Receptor Type 2, Human 2 0.41 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 24 0.36 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 1 0.42 Binding ≤ 1μM
UFO_HUMAN P30530 Tyrosine-protein Kinase Receptor UFO, Human 1 0.42 Binding ≤ 1μM
TIE2_MOUSE Q02858 Tyrosine-protein Kinase TIE-2, Mouse 448 0.30 Binding ≤ 1μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 448 0.30 Binding ≤ 1μM
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 1 0.42 Binding ≤ 10μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 18.3 0.36 Binding ≤ 10μM
INSR_HUMAN P06213 Insulin Receptor, Human 102 0.33 Binding ≤ 10μM
RON_MOUSE Q62190 Macrophage-stimulating Protein Receptor, Mouse 80 0.33 Binding ≤ 10μM
RON_HUMAN Q04912 Macrophage-stimulating Protein Receptor, Human 300 0.30 Binding ≤ 10μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 1 0.42 Binding ≤ 10μM
NTRK2_HUMAN Q16620 Neurotrophic Tyrosine Kinase Receptor Type 2, Human 2 0.41 Binding ≤ 10μM
ABL1_MOUSE P00520 Tyrosine-protein Kinase ABL, Mouse 1159 0.28 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1159 0.28 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 1 0.42 Binding ≤ 10μM
UFO_HUMAN P30530 Tyrosine-protein Kinase Receptor UFO, Human 1 0.42 Binding ≤ 10μM
TIE2_MOUSE Q02858 Tyrosine-protein Kinase TIE-2, Mouse 448 0.30 Binding ≤ 10μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 448 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ARMS-mediated activation
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
CDO in myogenesis
Constitutive PI3K/AKT Signaling in Cancer
CTLA4 inhibitory signaling
DAP12 signaling
Downstream TCR signaling
Factors involved in megakaryocyte development and platelet production
Frs2-mediated activation
Generation of second messenger molecules
GPVI-mediated activation cascade
Insulin receptor recycling
Interleukin-2 signaling
IRS activation
Nef and signal transduction
Nef Mediated CD4 Down-regulation
NGF-independant TRKA activation
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
PI3K/AKT activation
PIP3 activates AKT signaling
PLC-gamma1 signalling
Regulation of actin dynamics for phagocytic cup formation
Regulation of KIT signaling
Retrograde neurotrophin signalling
Role of Abl in Robo-Slit signaling
Sema4D mediated inhibition of cell attachment and migration
SHC activation
Signal attenuation
Signaling by Insulin receptor
Signaling by SCF-KIT
Signalling to p38 via RIT and RIN
Signalling to RAS
Signalling to STAT3
Tie2 Signaling
Translocation of ZAP-70 to Immunological synapse
TRKA activation by NGF
VEGFA-VEGFR2 Pathway

Analogs ( Draw Identity 99% 90% 80% 70% )