UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-N-[(1S,2R)-2-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (3S)-N-[(1S,2R)-2-methylcyclohex…

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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) 2.71 7.67 -12.6 1 4 0 48 275.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S,2S)-2-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (3S)-N-[(1S,2S)-2-methylcyclohex…

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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) 2.71 7.25 -13.54 1 4 0 48 275.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R,2R)-2-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (3S)-N-[(1R,2R)-2-methylcyclohex…

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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) 2.71 7.25 -13.5 1 4 0 48 275.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R,2S)-2-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (3S)-N-[(1R,2S)-2-methylcyclohex…

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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) 2.71 7.67 -12.5 1 4 0 48 275.348 2 ↓

Analogs

42140872
42140872
42140875
42140875
42140878
42140878
42140881
42140881
302945
302945

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Popular Name: N-((1r,4r)-4-aminocyclohexyl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide hydrochloride N-((1r,4r)-4-aminocyclohexyl)-2,…

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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) 0.36 3.67 -54.48 4 5 1 75 277.344 2 ↓

Analogs

42140872
42140872
42140875
42140875
42140878
42140878
42140881
42140881
302945
302945

Draw Identity 99% 90% 80% 70%

Popular Name: N-((1r,4r)-4-aminocyclohexyl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide hydrochloride N-((1r,4r)-4-aminocyclohexyl)-2,…

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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) 0.36 4.07 -59.81 4 5 1 75 277.344 2 ↓

Analogs

42140872
42140872
42140875
42140875
42140878
42140878
42140881
42140881
302945
302945

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (3S)-N-[4-(methylamino)cyclohexy…

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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) 1.27 5.34 -49.45 3 5 1 64 291.371 3 ↓

Analogs

42140872
42140872
42140875
42140875
42140878
42140878
42140881
42140881
302945
302945

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (3R)-N-[4-(methylamino)cyclohexy…

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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) 1.27 5.34 -49.36 3 5 1 64 291.371 3 ↓

Analogs

14247093
14247093

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Popular Name: 1-[[(2S)-2,3-dihydro-1,4-benzodioxine-2-carbonyl]amino]cyclohexane-1-carboxylic 1-[[(2S)-2,3-dihydro-1,4-benzodi…

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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) -0.19 6.85 -63.73 1 6 -1 88 304.322 3 ↓

Analogs

14247092
14247092

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Popular Name: 1-[[(2R)-2,3-dihydro-1,4-benzodioxine-2-carbonyl]amino]cyclohexane-1-carboxylic 1-[[(2R)-2,3-dihydro-1,4-benzodi…

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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) -0.19 6.85 -61.89 1 6 -1 88 304.322 3 ↓

Parameters Provided:

ring.id = 104412
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 = 104412 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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