UCSF

ZINC43176687

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 8th, 2010 35 Yes

Popular Name: 1-(5-chloro-2-(trifluoromethyl)benzyl)-7-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazine 1-(5-chloro-2-(trifluoromethyl)b…

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CAS Number: 957194-91-1

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) 4.92 13.91 -78.14 3 6 2 50 504.988 5 ↓
Hi High (pH 8-9.5) 4.92 11.11 -8.96 1 6 0 48 502.972 5 ↓
Mid Mid (pH 6-8) 4.92 11.57 -35.34 2 6 1 49 503.98 5 ↓
Mid Mid (pH 6-8) 4.92 13.45 -42.63 2 6 1 49 503.98 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 10 0.32 Binding ≤ 1μM
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 10 0.32 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.