UCSF
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Analogs

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Popular Name: (3R)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(4,5-dimethyl-1,2,4-tria…

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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) -1.02 1.51 -21.6 0 6 0 68 258.347 3 ↓
Lo Low (pH 4.5-6) -1.02 3.74 -64.27 1 6 1 69 259.355 3 ↓

Analogs

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Popular Name: (3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[(4,5-dimethyl-1,2,4-tria…

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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) -1.02 1.34 -22.21 0 6 0 68 258.347 3 ↓
Lo Low (pH 4.5-6) -1.02 3.59 -65.43 1 6 1 69 259.355 3 ↓

Analogs

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Popular Name: (3R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(4-ethyl-5-methyl-1,2,4-…

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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) -0.89 1.64 -20.63 1 6 0 77 258.347 4 ↓
Mid Mid (pH 6-8) -0.89 2.81 -68.37 2 6 1 81 259.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(4-ethyl-5-methyl-1,2,4-…

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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) -0.89 1.68 -23.07 1 6 0 77 258.347 4 ↓
Mid Mid (pH 6-8) -0.89 2.83 -69.16 2 6 1 81 259.355 4 ↓

Analogs

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Popular Name: (3R)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(5-methyl-4-propyl-1,2,4…

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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) -0.39 2.39 -20.05 1 6 0 77 272.374 5 ↓
Mid Mid (pH 6-8) -0.39 3.57 -68.24 2 6 1 81 273.382 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(5-methyl-4-propyl-1,2,4…

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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) -0.39 2.44 -22.45 1 6 0 77 272.374 5 ↓
Mid Mid (pH 6-8) -0.39 3.59 -69.11 2 6 1 81 273.382 5 ↓

Analogs

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Popular Name: (3R)-N-[(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(4-isopropyl-5-methyl-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) -0.53 1.85 -19.73 1 6 0 77 272.374 4 ↓
Mid Mid (pH 6-8) -0.53 3.04 -68.57 2 6 1 81 273.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(4-isopropyl-5-methyl-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) -0.53 1.89 -19.57 1 6 0 77 272.374 4 ↓
Mid Mid (pH 6-8) -0.53 3.04 -68.88 2 6 1 81 273.382 4 ↓

Parameters Provided:

ring.id = 544831
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 = 544831 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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