UCSF

ZINC01319177

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 15th, 2004 17 Yes

Popular Name: Doxifluridine Doxifluridine

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CAS Numbers: 3094-09-5 , 3094-9-5 , 38817-29-7

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) -0.67 -4 -12.93 3 7 0 105 246.194 1 ↓
Hi High (pH 8-9.5) -0.21 -5.84 -50.31 2 7 -1 108 245.186 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 141-142° Matrix Scientific
MP 189 TCI
MP 189-191° Matrix Scientific
Purity 98% Matrix Scientific
Indications antineoplastic KeyOrganics Bioactives
biological_use Antineoplastic agent ZereneX Building Blocks
Therapy antineoplastic, pyrimidine antimetabolite SMDC Pharmakon
Warnings IRRITANT, IRRITANT-HARMFUL Matrix Scientific
Warnings Irritant/Irritant-Harmful Matrix Scientific
Target Others Selleck Chemicals
Target Phosphorylase Selleck Chemicals
mechanism Prodrug of 5-Fluoro-2,4(1 H ,3 H) -pyrimidinedione ZereneX Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3600 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3000 0.45 Functional ≤ 10μM

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