UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [2-(2,3-dihydrobenzofuran-5-yl)-5,6-dimethyl-pyrimidin-4-yl]hydrazine [2-(2,3-dihydrobenzofuran-5-yl)-…

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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) 2.34 5.5 -9.97 3 5 0 73 256.309 2 ↓

Analogs

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Popular Name: [(2S)-5-(5-ethylpyrimidin-2-yl)-7-fluoro-2,3-dihydrobenzofuran-2-yl]methanamine [(2S)-5-(5-ethylpyrimidin-2-yl)-…

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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) 1.77 5.28 -50.55 3 4 1 63 274.319 3 ↓
Hi High (pH 8-9.5) 1.77 4.86 -9.92 2 4 0 61 273.311 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-5-(5-ethylpyrimidin-2-yl)-7-fluoro-2,3-dihydrobenzofuran-2-yl]methanamine [(2R)-5-(5-ethylpyrimidin-2-yl)-…

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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) 1.77 5.31 -50.11 3 4 1 63 274.319 3 ↓
Hi High (pH 8-9.5) 1.77 4.93 -8.41 2 4 0 61 273.311 3 ↓

Analogs

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Popular Name: [(2R)-7-chloro-5-(5-fluoropyrimidin-2-yl)-2,3-dihydrobenzofuran-2-yl]methanamine [(2R)-7-chloro-5-(5-fluoropyrimi…

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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) 1.86 4.42 -49.58 3 4 1 63 280.71 2 ↓
Hi High (pH 8-9.5) 1.86 4.03 -6.27 2 4 0 61 279.702 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-7-chloro-5-(5-fluoropyrimidin-2-yl)-2,3-dihydrobenzofuran-2-yl]methanamine [(2S)-7-chloro-5-(5-fluoropyrimi…

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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) 1.86 4.39 -49.89 3 4 1 63 280.71 2 ↓
Hi High (pH 8-9.5) 1.86 3.97 -7.56 2 4 0 61 279.702 2 ↓

Parameters Provided:

ring.id = 17100
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 = 17100 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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