UCSF

ZINC00001113

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2005 15 No

Popular Name: (S)-Methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride (S)-Methyl 2-amino-3-(3,4-dihydr…

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CAS Numbers: 1421-65-4 , 7101-51-1 , [1421-65-4] , [7101-51-1]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -0.13 -0.82 -47.54 5 5 1 94 212.225 4 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 94.2 - 94.3 Acros Organics
Purity 95% Fluorochem
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash wit Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system 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 10000 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.47 Functional ≤ 10μM

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