UCSF
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Analogs

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Popular Name: [(3S)-3-(azepan-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(azepan-1-yl)-1,1-dioxo-…

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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) 0.15 0.07 -61.67 3 4 1 65 247.384 2 ↓
Mid Mid (pH 6-8) 0.15 1.22 -44.5 3 4 1 65 247.384 2 ↓
Mid Mid (pH 6-8) 0.15 -0.69 -9.88 2 4 0 63 246.376 2 ↓

Analogs

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Popular Name: [(3R)-3-(azepan-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-(azepan-1-yl)-1,1-dioxo-…

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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) 0.15 -0.27 -63.11 3 4 1 65 247.384 2 ↓
Mid Mid (pH 6-8) 0.15 1.22 -43.4 3 4 1 65 247.384 2 ↓
Mid Mid (pH 6-8) 0.15 -0.54 -9.56 2 4 0 63 246.376 2 ↓

Analogs

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Popular Name: (3S)-3-(azepan-1-yl)-1,1-dioxo-thiolane-3-carboxylic (3S)-3-(azepan-1-yl)-1,1-dioxo-t…

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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) -1.39 3.87 -32.5 1 5 0 79 261.343 2 ↓
Hi High (pH 8-9.5) -1.39 2.23 -44.15 0 5 -1 78 260.335 2 ↓

Analogs

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Popular Name: (3R)-3-(azepan-1-yl)-1,1-dioxo-thiolane-3-carboxylic (3R)-3-(azepan-1-yl)-1,1-dioxo-t…

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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) -1.39 3.68 -38.66 1 5 0 79 261.343 2 ↓
Hi High (pH 8-9.5) -1.39 2.03 -48.31 0 5 -1 78 260.335 2 ↓

Analogs

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Popular Name: (3S)-3-(azepan-1-yl)-1,1-dioxo-thiolane-3-carbonitrile (3S)-3-(azepan-1-yl)-1,1-dioxo-t…

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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) 1.13 1.69 -13.07 0 4 0 61 242.344 1 ↓

Analogs

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Popular Name: (3R)-3-(azepan-1-yl)-1,1-dioxo-thiolane-3-carbonitrile (3R)-3-(azepan-1-yl)-1,1-dioxo-t…

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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) 1.13 1.74 -14.05 0 4 0 61 242.344 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2R)-2-methylazepan-1-yl]-1,1-dioxo-thiolan-3-amine (3R,4S)-4-[(2R)-2-methylazepan-1…

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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) 0.20 0.27 -8.91 2 4 0 63 246.376 1 ↓
Mid Mid (pH 6-8) 0.20 0.55 -57.7 3 4 1 65 247.384 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2S)-2-methylazepan-1-yl]-1,1-dioxo-thiolan-3-amine (3R,4S)-4-[(2S)-2-methylazepan-1…

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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) 0.20 -0.2 -10.51 2 4 0 63 246.376 1 ↓
Mid Mid (pH 6-8) 0.20 -0.87 -59.9 3 4 1 65 247.384 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2R)-2-methylazepan-1-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(2R)-2-methylazepan-1…

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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) 0.69 1.03 -43.28 2 4 1 59 248.368 1 ↓
Hi High (pH 8-9.5) 0.69 -0.61 -10.7 1 4 0 58 247.36 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2S)-2-methylazepan-1-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(2S)-2-methylazepan-1…

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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) 0.69 1.48 -44.5 2 4 1 59 248.368 1 ↓
Hi High (pH 8-9.5) 0.69 -0.61 -10.84 1 4 0 58 247.36 1 ↓

Parameters Provided:

ring.id = 321028
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 = 321028 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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