UCSF

ZINC01545440

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) 5.61 8.88 -39.69 3 1 1 28 214.417 12

Vendor Notes

Note Type Comments Provided By
BP [°C] 291 Acros Organics
Mp [°C] 37 - 42 Acros Organics
Hazard C: Corrosive Acros Organics
Hazard C: Corrosive; N: Dangerous for the environment Acros Organics
H phrase H314: Causes severe skin burns and eye damage Acros Organics
H phrase H314: Causes severe skin burns and eye damage; H400: Very toxic to aquatic life Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r Acros Organics
R phrase R34: Causes burns. Acros Organics
R phrase R34: Causes burns.; R50: Very toxic to aquatic organisms. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
PUBCHEM_PATENT_ID US4272413 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYN1-1-E Dynamin-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8740 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYN1_HUMAN Q05193 Dynamin-1, Human 8740 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
EPH-ephrin mediated repulsion of cells
Formation of annular gap junctions
Gap junction degradation
MHC class II antigen presentation
Recycling pathway of L1
Retrograde neurotrophin signalling
Toll Like Receptor 4 (TLR4) Cascade

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