UCSF

ZINC22453679

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 33 Yes

Popular Name: (R)-6-(4-((4-ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (R)-6-(4-((4-ethylpiperazin-1-yl…

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CAS Numbers: 497839-62-0 , [497839-62-0]

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) 4.24 13.75 -40.79 3 6 1 61 441.603 7 ↓
Hi High (pH 8-9.5) 3.94 11.31 -13.53 1 6 0 57 440.595 7 ↓
Mid Mid (pH 6-8) 4.24 13.85 -47.44 3 6 1 61 441.603 7 ↓
Mid Mid (pH 6-8) 4.24 11.53 -9.71 2 6 0 60 440.595 7 ↓
Mid Mid (pH 6-8) 3.94 13.59 -47.52 2 6 1 58 441.603 7 ↓

Vendor Notes

Note Type Comments Provided By
Target EGFR, Flt, VEGFR, HER2 Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 740 0.26 Binding ≤ 1μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 740 0.26 Binding ≤ 10μM

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