UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(2-amino-4-bromo-phenyl)-6-(4-fluorophenyl)-2H-1,2,4-triazin-5-one 3-(2-amino-4-bromo-phenyl)-6-(4-…

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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) 3.77 3.54 -38.37 2 5 -1 88 360.166 2 ↓
Lo Low (pH 4.5-6) 3.32 5.92 -10.73 3 5 0 85 361.174 2 ↓

Analogs

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Popular Name: 3-(2-aminophenyl)-6-(4-fluorophenyl)-2H-1,2,4-triazin-5-one 3-(2-aminophenyl)-6-(4-fluorophe…

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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) 2.99 2.91 -42.8 2 5 -1 88 281.27 2 ↓
Mid Mid (pH 6-8) 2.53 5.31 -11.19 3 5 0 85 282.278 2 ↓

Analogs

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Popular Name: 3-(2-amino-5-iodo-phenyl)-6-(4-fluorophenyl)-2H-1,2,4-triazin-5-one 3-(2-amino-5-iodo-phenyl)-6-(4-f…

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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) 4.05 4.01 -40.75 2 5 -1 88 407.166 2 ↓
Mid Mid (pH 6-8) 3.59 6.39 -9.13 3 5 0 85 408.174 2 ↓

Analogs

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Popular Name: 3-(2-amino-4-fluoro-phenyl)-6-phenyl-2H-1,2,4-triazin-5-one 3-(2-amino-4-fluoro-phenyl)-6-ph…

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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) 2.96 2.92 -43.37 2 5 -1 88 281.27 2 ↓
Lo Low (pH 4.5-6) 2.51 5.28 -12.25 3 5 0 85 282.278 2 ↓

Analogs

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Popular Name: 3-(2-amino-5-iodo-phenyl)-6-(4-methoxyphenyl)-2H-1,2,4-triazin-5-one 3-(2-amino-5-iodo-phenyl)-6-(4-m…

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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) 3.94 3.24 -45.21 2 6 -1 97 419.202 3 ↓
Mid Mid (pH 6-8) 3.48 5.62 -10.8 3 6 0 94 420.21 3 ↓

Analogs

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Popular Name: 3-(2-amino-4-fluoro-phenyl)-6-(4-fluorophenyl)-2H-1,2,4-triazin-5-one 3-(2-amino-4-fluoro-phenyl)-6-(4…

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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) 3.13 2.99 -38.14 2 5 -1 88 299.26 2 ↓
Lo Low (pH 4.5-6) 2.67 5.35 -11.35 3 5 0 85 300.268 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-amino-4-fluoro-phenyl)-6-(4-methoxyphenyl)-2H-1,2,4-triazin-5-one 3-(2-amino-4-fluoro-phenyl)-6-(4…

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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) 3.02 2.21 -42.56 2 6 -1 97 311.296 3 ↓
Mid Mid (pH 6-8) 2.56 4.59 -12.98 3 6 0 94 312.304 3 ↓

Parameters Provided:

ring.id = 405956
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 405956 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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