UCSF
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Analogs

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Popular Name: N2-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-pyridine-2,5-diamine N2-[[(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) 0.55 1.71 -27.98 4 5 1 71 224.284 3 ↓
Mid Mid (pH 6-8) 0.55 1.35 -6.67 3 5 0 69 223.276 3 ↓

Analogs

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Popular Name: N2-[[(2S)-1,4-dioxan-2-yl]methyl]-3-methyl-pyridine-2,5-diamine N2-[[(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) 0.55 1.75 -27.94 4 5 1 71 224.284 3 ↓
Mid Mid (pH 6-8) 0.55 1.4 -6.62 3 5 0 69 223.276 3 ↓

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-fluoro-pyridin-2-amine 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) 0.64 2.8 -6.28 1 4 0 43 212.224 3 ↓
Lo Low (pH 4.5-6) 0.64 3.17 -33.98 2 4 1 45 213.232 3 ↓

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-fluoro-pyridin-2-amine 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) 0.64 2.86 -6.25 1 4 0 43 212.224 3 ↓
Lo Low (pH 4.5-6) 0.64 3.22 -33.94 2 4 1 45 213.232 3 ↓

Analogs

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Popular Name: 2-[[(2R)-1,4-dioxan-2-yl]methyl-methyl-amino]-5-(pentanoylamino)pyridine-3-carboxylic 2-[[(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) 1.56 7.24 -53.94 2 8 0 105 351.403 8 ↓
Mid Mid (pH 6-8) 1.56 6.78 -60.47 1 8 -1 104 350.395 8 ↓

Analogs

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Popular Name: 2-[[(2S)-1,4-dioxan-2-yl]methyl-methyl-amino]-5-(pentanoylamino)pyridine-3-carboxylic 2-[[(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) 1.56 7.47 -53.21 2 8 0 105 351.403 8 ↓
Mid Mid (pH 6-8) 1.56 6.95 -61.8 1 8 -1 104 350.395 8 ↓

Analogs

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Popular Name: 5-acetamido-2-[[(2R)-1,4-dioxan-2-yl]methyl-methyl-amino]pyridine-3-carboxylic 5-acetamido-2-[[(2R)-1,4-dioxan-…

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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) -0.34 4.89 -53.87 2 8 0 105 309.322 5 ↓
Mid Mid (pH 6-8) -0.34 4.41 -60.57 1 8 -1 104 308.314 5 ↓

Analogs

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Popular Name: 5-acetamido-2-[[(2S)-1,4-dioxan-2-yl]methyl-methyl-amino]pyridine-3-carboxylic 5-acetamido-2-[[(2S)-1,4-dioxan-…

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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) -0.34 5.1 -53.13 2 8 0 105 309.322 5 ↓
Mid Mid (pH 6-8) -0.34 4.59 -61.88 1 8 -1 104 308.314 5 ↓

Analogs

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Popular Name: 5-amino-2-[[(2R)-1,4-dioxan-2-yl]methylamino]pyridine-3-carboxamide 5-amino-2-[[(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) -1.07 -2.27 -11.85 5 7 0 113 252.274 4 ↓
Lo Low (pH 4.5-6) -1.07 -1.9 -36.01 6 7 1 114 253.282 4 ↓

Analogs

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Popular Name: 5-amino-2-[[(2S)-1,4-dioxan-2-yl]methylamino]pyridine-3-carboxamide 5-amino-2-[[(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) -1.07 -2.21 -11.89 5 7 0 113 252.274 4 ↓
Lo Low (pH 4.5-6) -1.07 -1.85 -35.91 6 7 1 114 253.282 4 ↓

Parameters Provided:

ring.id = 22574
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 = 22574 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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