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Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) -0.93 -0.13 -12.44 2 6 0 81 276.292 3 ↓

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) -0.93 -0.07 -12.31 2 6 0 81 276.292 3 ↓

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-5-(4-hydroxybut-1-ynyl)pyridine-3-carboxamide N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) -0.66 0.64 -10.87 2 6 0 81 290.319 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(4-hydroxybut-1-ynyl)pyridine-3-carboxamide N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) -0.66 0.69 -10.82 2 6 0 81 290.319 4 ↓

Analogs

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Popular Name: (E)-3-[5-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[[(2R)-1,4-dioxan-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) -0.70 2.9 -51.54 1 7 -1 101 291.283 5 ↓

Analogs

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Popular Name: (E)-3-[5-[[(2S)-1,4-dioxan-2-yl]methylcarbamoyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[[(2S)-1,4-dioxan-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) -0.70 2.96 -51.4 1 7 -1 101 291.283 5 ↓

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[[(2R)-…

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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) -1.49 0.58 -54.04 4 6 1 88 276.316 3 ↓
Mid Mid (pH 6-8) -1.49 0.17 -10.19 3 6 0 86 275.308 3 ↓

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[[(2S)-…

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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) -1.49 0.64 -53.99 4 6 1 88 276.316 3 ↓
Mid Mid (pH 6-8) -1.49 0.23 -10.05 3 6 0 86 275.308 3 ↓

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-isopropylsulfanyl-pyridine-3-carboxamide N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) 1.15 4.09 -11.41 1 5 0 60 296.392 5 ↓

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-isopropylsulfanyl-pyridine-3-carboxamide N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 1.15 4.14 -11.33 1 5 0 60 296.392 5 ↓

Analogs

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Popular Name: N5-[[(2R)-1,4-dioxan-2-yl]methyl]pyridine-2,5-dicarboxamide N5-[[(2R)-1,4-dioxan-2-yl]methyl…

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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) -1.59 -2.1 -11.69 3 7 0 104 265.269 4 ↓

Analogs

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Popular Name: N5-[[(2S)-1,4-dioxan-2-yl]methyl]pyridine-2,5-dicarboxamide N5-[[(2S)-1,4-dioxan-2-yl]methyl…

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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) -1.59 -2.04 -11.56 3 7 0 104 265.269 4 ↓

Parameters Provided:

ring.id = 3292
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 = 3292 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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