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Popular Name: (3R)-3-methyl-1-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(2R)-2-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) 0.71 5.74 -52.92 0 6 -1 73 269.321 1 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(2S)-2-methyl-1,4-oxazepane-4-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(2S)-2-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) 0.71 5.71 -43.3 0 6 -1 73 269.321 1 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(2R)-2-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) 0.71 5.76 -46.42 0 6 -1 73 269.321 1 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[(2S)-2-methyl-1,4-oxazepane-4-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(2S)-2-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) 0.71 5.9 -57.4 0 6 -1 73 269.321 1 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(2R)-2-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) 1.04 6.47 -46.97 0 6 -1 73 283.348 2 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(2R)-2-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) 1.04 6.39 -56.71 0 6 -1 73 283.348 2 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[(2S)-2-methyl-1,4-oxazepane-4-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(2S)-2-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) 1.04 6.48 -43.49 0 6 -1 73 283.348 2 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[(2S)-2-methyl-1,4-oxazepane-4-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(2S)-2-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) 1.04 6.26 -45.09 0 6 -1 73 283.348 2 ↓

Analogs

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Popular Name: (3S)-1-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(2R)-2-methyl-1,4-oxazep…

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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) 1.60 7.25 -47.35 0 6 -1 73 297.375 3 ↓

Analogs

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Popular Name: (3R)-1-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(2R)-2-methyl-1,4-oxazep…

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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) 1.60 7.14 -57.08 0 6 -1 73 297.375 3 ↓

Analogs

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Popular Name: (3S)-1-[(2S)-2-methyl-1,4-oxazepane-4-carbonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(2S)-2-methyl-1,4-oxazep…

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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) 1.60 7.25 -43.79 0 6 -1 73 297.375 3 ↓

Analogs

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Popular Name: (3R)-1-[(2S)-2-methyl-1,4-oxazepane-4-carbonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(2S)-2-methyl-1,4-oxazep…

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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) 1.60 7.01 -45.38 0 6 -1 73 297.375 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(1,4-oxazepane-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) 0.35 5.08 -43.87 0 6 -1 73 255.294 1 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(1,4-oxazepane-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) 0.35 5.26 -57.47 0 6 -1 73 255.294 1 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(1,4-oxazepane-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) 0.68 5.84 -47.5 0 6 -1 73 269.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(1,4-oxazepane-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) 0.68 5.76 -56.71 0 6 -1 73 269.321 2 ↓

Analogs

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Popular Name: (3S)-1-(1,4-oxazepane-4-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(1,4-oxazepane-4-carbonyl…

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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) 1.24 6.6 -47.82 0 6 -1 73 283.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1,4-oxazepane-4-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(1,4-oxazepane-4-carbonyl…

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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) 1.24 6.51 -57.09 0 6 -1 73 283.348 3 ↓

Parameters Provided:

ring.id = 311457
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 = 311457 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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