UCSF

ZINC00901180

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) 1.41 2.81 -42.83 3 1 1 28 114.212 1

Vendor Notes

Note Type Comments Provided By
Melting_Point 43? Alfa-Aesar
Melting_Point 43° Alfa-Aesar
Melting_Point 8? Alfa-Aesar
Melting_Point Alfa-Aesar
ALOGPS_SOLUBILITY 1.52e-02 g/l DrugBank-experimental
BP [°C] 161 - 163 Acros Organics
Boiling_Point 161-163? Alfa-Aesar
Boiling_Point 161-163° Alfa-Aesar
BP 163 TCI
Boiling_Point 184-185? Alfa-Aesar
Boiling_Point 184-185° Alfa-Aesar
Melting_Point 262-263? Alfa-Aesar
Melting_Point 262-263° Alfa-Aesar
Purity 97% Fluorochem
Hazard C: Corrosive Acros Organics
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H332: Harmful if inhaled; H312: Harmful in contact with skin; H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage; H226: Flammable liquid and vapor Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; 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 Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R34: Causes burns. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accid Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRY1-2-E Trypsin I (cluster #2 Of 5), Eukaryotic Eukaryotes 1170 1.04 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRY1_HUMAN P07477 Trypsin I, Human 1170 1.04 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Cobalamin (Cbl, vitamin B12) transport and metabolism

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