UCSF
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Analogs

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Popular Name: 2-bromo-4-[[[(2R)-1,4-dioxan-2-yl]methylamino]methyl]phenol 2-bromo-4-[[[(2R)-1,4-dioxan-2-y…

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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) 1.64 2.33 -47.3 3 4 1 55 303.176 4 ↓
Hi High (pH 8-9.5) 1.64 3.1 -60.92 2 4 0 58 302.168 4 ↓
Mid Mid (pH 6-8) 1.64 0.91 -7.08 2 4 0 51 302.168 4 ↓

Analogs

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Popular Name: 2-bromo-4-[[[(2S)-1,4-dioxan-2-yl]methylamino]methyl]phenol 2-bromo-4-[[[(2S)-1,4-dioxan-2-y…

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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) 1.64 2.37 -46.66 3 4 1 55 303.176 4 ↓
Hi High (pH 8-9.5) 1.64 3.14 -60.47 2 4 0 58 302.168 4 ↓
Mid Mid (pH 6-8) 1.64 1.01 -6.13 2 4 0 51 302.168 4 ↓

Analogs

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Popular Name: (3R)-3-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-phenyl-propanenitrile (3R)-3-[[(2R)-1,4-dioxan-2-yl]me…

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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) -0.14 4.22 -7.93 1 4 0 54 246.31 5 ↓
Mid Mid (pH 6-8) -0.14 5.5 -45.51 2 4 1 59 247.318 5 ↓

Analogs

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Popular Name: (3S)-3-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-phenyl-propanenitrile (3S)-3-[[(2R)-1,4-dioxan-2-yl]me…

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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) -0.14 4.21 -7.73 1 4 0 54 246.31 5 ↓
Mid Mid (pH 6-8) -0.14 5.53 -45.75 2 4 1 59 247.318 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-phenyl-propanenitrile (3R)-3-[[(2S)-1,4-dioxan-2-yl]me…

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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) -0.14 4.32 -7.61 1 4 0 54 246.31 5 ↓
Mid Mid (pH 6-8) -0.14 5.57 -45.74 2 4 1 59 247.318 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-phenyl-propanenitrile (3S)-3-[[(2S)-1,4-dioxan-2-yl]me…

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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) -0.14 4.3 -6.65 1 4 0 54 246.31 5 ↓
Mid Mid (pH 6-8) -0.14 5.54 -45.06 2 4 1 59 247.318 5 ↓

Analogs

13721830
13721830

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Popular Name: 1-(5-bromo-2-prop-2-ynoxy-phenyl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]methanamine 1-(5-bromo-2-prop-2-ynoxy-phenyl…

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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) 2.08 5.98 -39.04 2 4 1 44 341.225 6 ↓
Hi High (pH 8-9.5) 2.08 4.53 -6.63 1 4 0 40 340.217 6 ↓

Analogs

13721830
13721830

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Popular Name: 1-(5-bromo-2-prop-2-ynoxy-phenyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]methanamine 1-(5-bromo-2-prop-2-ynoxy-phenyl…

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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) 2.08 6.01 -39.75 2 4 1 44 341.225 6 ↓
Hi High (pH 8-9.5) 2.08 4.64 -6.49 1 4 0 40 340.217 6 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dibromophenyl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]ethanamine (1S)-1-(2,4-dibromophenyl)-N-[[(…

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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) 3.23 6.28 -42 2 3 1 35 380.1 4 ↓
Mid Mid (pH 6-8) 3.23 5.08 -3.72 1 3 0 30 379.092 4 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dibromophenyl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]ethanamine (1R)-1-(2,4-dibromophenyl)-N-[[(…

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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) 3.23 6.28 -42.43 2 3 1 35 380.1 4 ↓
Mid Mid (pH 6-8) 3.23 5.23 -4.28 1 3 0 30 379.092 4 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dibromophenyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]ethanamine (1S)-1-(2,4-dibromophenyl)-N-[[(…

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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) 3.23 6.33 -42.22 2 3 1 35 380.1 4 ↓
Mid Mid (pH 6-8) 3.23 5.18 -3.25 1 3 0 30 379.092 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,4-dibromophenyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]ethanamine (1R)-1-(2,4-dibromophenyl)-N-[[(…

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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) 3.23 6.32 -41.43 2 3 1 35 380.1 4 ↓
Mid Mid (pH 6-8) 3.23 5.33 -3.34 1 3 0 30 379.092 4 ↓

Parameters Provided:

ring.id = 179177
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 = 179177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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