UCSF

ZINC03833863

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 31 No

Popular Name: Aluminon Aluminon

Find On: PubMed — Wikipedia — Google

CAS Numbers: 13186-45-3 , 4431-00-9 , 569-58-4 , [4431-00-9] , [569-58-4]

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) 3.84 9.87 -205.06 2 9 -3 178 419.321 5 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 220 - 225 Acros Organics
Melting_Point 220-225? dec. Alfa-Aesar
Melting_Point 220-225° dec. Alfa-Aesar
Melting_Point >300? Alfa-Aesar
Melting_Point >300° Alfa-Aesar
biological_use Antiseptic ZereneX Building Blocks
therap apoptosis inhibitor, topoisomerase II inhibitor MicroSource Spectrum
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: R Acros Organics
mechanism Potent inhibitor of protein-nucleic acid interactions, ZereneX Building Blocks
R phrase R36/38: Irritating to eyes and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.23 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 10000 0.23 Functional ≤ 10μM
Z50607-4-O Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other Other 76 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 5000 0.24 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 10000 0.23 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.23 Functional ≤ 10μM

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