UCSF

ZINC35902488

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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: 1374356-45-2 , 877399-52-5 , 877400-66-3 , [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 9.1 -96.21 5 6 2 84 452.361 5 ↓
Mid Mid (pH 6-8) 4.01 8.63 -52.31 4 6 1 83 451.353 5 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Matrix Scientific
Warnings IRRITANT Matrix Scientific
Target MTH1 Selleck Chemicals
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.36 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 161 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 18.3 0.36 Binding ≤ 1μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 18.3 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Sema4D mediated inhibition of cell attachment and migration

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