UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-[(3R)-3-methylthiomorpholin-4-yl]ethanamine (2R)-2-cyclopropyl-2-[(3R)-3-met…

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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) 0.72 3.02 -46.69 3 2 1 31 201.359 3 ↓
Mid Mid (pH 6-8) 0.72 4.71 -122.54 4 2 2 32 202.367 3 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-[(3S)-3-methylthiomorpholin-4-yl]ethanamine (2R)-2-cyclopropyl-2-[(3S)-3-met…

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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) 0.72 3.19 -44.01 3 2 1 31 201.359 3 ↓
Mid Mid (pH 6-8) 0.72 5.11 -115.34 4 2 2 32 202.367 3 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-[(3R)-3-methylthiomorpholin-4-yl]propan-1-amine (2R)-2-cyclopropyl-2-[(3R)-3-met…

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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) 1.17 2.97 -45 3 2 1 31 215.386 3 ↓
Mid Mid (pH 6-8) 1.17 4.81 -110.2 4 2 2 32 216.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(3S)-3-methylthiomorpholin-4-yl]propan-1-amine (2R)-2-cyclopropyl-2-[(3S)-3-met…

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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) 1.17 3.04 -44.31 3 2 1 31 215.386 3 ↓
Mid Mid (pH 6-8) 1.17 4.69 -117.51 4 2 2 32 216.394 3 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]ethanamine (2R)-2-cyclopropyl-2-[(2S,6R)-2,…

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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) 1.12 4.11 -46.29 3 2 1 31 215.386 3 ↓
Mid Mid (pH 6-8) 1.12 5.85 -126.67 4 2 2 32 216.394 3 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]ethanamine (2R)-2-cyclopropyl-2-[(2S,6S)-2,…

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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) 1.12 4.55 -47.82 3 2 1 31 215.386 3 ↓
Mid Mid (pH 6-8) 1.12 5.69 -125.22 4 2 2 32 216.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]ethanamine (2R)-2-cyclopropyl-2-[(2R,6R)-2,…

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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) 1.12 4.55 -47.01 3 2 1 31 215.386 3 ↓
Mid Mid (pH 6-8) 1.12 5.69 -124.46 4 2 2 32 216.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]propan-1-amine (2R)-2-cyclopropyl-2-[(2S,6R)-2,…

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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 4.35 -46.52 3 2 1 31 229.413 3 ↓
Mid Mid (pH 6-8) 1.56 6.07 -122.49 4 2 2 32 230.421 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]propan-1-amine (2R)-2-cyclopropyl-2-[(2S,6S)-2,…

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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 4.81 -47.65 3 2 1 31 229.413 3 ↓
Mid Mid (pH 6-8) 1.56 6.13 -120.9 4 2 2 32 230.421 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]propan-1-amine (2R)-2-cyclopropyl-2-[(2R,6R)-2,…

Find On: PubMed — Wikipedia — Google

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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 4.81 -46.54 3 2 1 31 229.413 3 ↓
Mid Mid (pH 6-8) 1.56 6.14 -119.66 4 2 2 32 230.421 3 ↓

Parameters Provided:

ring.id = 445256
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 = 445256 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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