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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42444632
42444632

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-pyrrolidin-2-yl]-(1,4-thiazepan-4-yl)methanone [(2S)-pyrrolidin-2-yl]-(1,4-thia…

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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) 0.50 4.33 -37.4 2 3 1 37 215.342 1 ↓

Analogs

42444612
42444612
42444614
42444614
42444616
42444616

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4R)-4-methoxypyrrolidin-2-yl]-(1,4-thiazepan-4-yl)methanone [(2R,4R)-4-methoxypyrrolidin-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) 0.20 3.43 -42.42 2 4 1 46 245.368 2 ↓
Hi High (pH 8-9.5) 0.20 2.06 -9.37 1 4 0 42 244.36 2 ↓

Analogs

42444614
42444614
42444616
42444616
42444610
42444610

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4S)-4-methoxypyrrolidin-2-yl]-(1,4-thiazepan-4-yl)methanone [(2R,4S)-4-methoxypyrrolidin-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) 0.20 3.39 -40.62 2 4 1 46 245.368 2 ↓
Hi High (pH 8-9.5) 0.20 2.02 -6.94 1 4 0 42 244.36 2 ↓

Analogs

42444616
42444616
42444610
42444610
42444612
42444612

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4R)-4-methoxypyrrolidin-2-yl]-(1,4-thiazepan-4-yl)methanone [(2S,4R)-4-methoxypyrrolidin-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) 0.20 3.28 -37.89 2 4 1 46 245.368 2 ↓
Hi High (pH 8-9.5) 0.20 1.98 -7.47 1 4 0 42 244.36 2 ↓

Analogs

42444610
42444610
42444612
42444612
42444614
42444614

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4S)-4-methoxypyrrolidin-2-yl]-(1,4-thiazepan-4-yl)methanone [(2S,4S)-4-methoxypyrrolidin-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) 0.20 3.32 -39.96 2 4 1 46 245.368 2 ↓
Hi High (pH 8-9.5) 0.20 2.08 -10.47 1 4 0 42 244.36 2 ↓

Analogs

42444598
42444598

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-pyrrolidin-2-yl]-(1,4-thiazepan-4-yl)methanone [(2R)-pyrrolidin-2-yl]-(1,4-thia…

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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) 0.50 4.41 -39.65 2 3 1 37 215.342 1 ↓

Analogs

42444720
42444720
42444722
42444722
42444724
42444724

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4S)-4-hydroxypyrrolidin-2-yl]-(1,4-thiazepan-4-yl)methanone [(2S,4S)-4-hydroxypyrrolidin-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) -0.42 1.07 -42.33 3 4 1 57 231.341 1 ↓

Analogs

42444722
42444722
42444724
42444724
42444718
42444718

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4S)-4-hydroxypyrrolidin-2-yl]-(1,4-thiazepan-4-yl)methanone [(2R,4S)-4-hydroxypyrrolidin-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) -0.42 1.14 -37.93 3 4 1 57 231.341 1 ↓

Analogs

42444724
42444724
42444718
42444718
42444720
42444720

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4R)-4-hydroxypyrrolidin-2-yl]-(1,4-thiazepan-4-yl)methanone [(2S,4R)-4-hydroxypyrrolidin-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) -0.42 1.15 -37.95 3 4 1 57 231.341 1 ↓

Analogs

42444718
42444718
42444720
42444720
42444722
42444722

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4R)-4-hydroxypyrrolidin-2-yl]-(1,4-thiazepan-4-yl)methanone [(2R,4R)-4-hydroxypyrrolidin-2-y…

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) -0.42 1.19 -39.81 3 4 1 57 231.341 1 ↓

Parameters Provided:

ring.id = 618746
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 = 618746 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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