UCSF
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Analogs

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Popular Name: (2R,4R)-4-methoxy-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2R,4R)-4-methoxy-N-[(4R)-4,5,6,…

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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) 0.38 3.85 -41.46 3 4 1 55 281.401 3 ↓
Mid Mid (pH 6-8) 0.38 2.45 -9.81 2 4 0 50 280.393 3 ↓

Analogs

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Popular Name: (2R,4S)-4-methoxy-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2R,4S)-4-methoxy-N-[(4R)-4,5,6,…

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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) 0.38 3.77 -39.99 3 4 1 55 281.401 3 ↓
Mid Mid (pH 6-8) 0.38 2.39 -7.44 2 4 0 50 280.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methoxy-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2S,4R)-4-methoxy-N-[(4R)-4,5,6,…

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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) 0.38 3.77 -38.25 3 4 1 55 281.401 3 ↓
Mid Mid (pH 6-8) 0.38 2.48 -8.85 2 4 0 50 280.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methoxy-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2S,4S)-4-methoxy-N-[(4R)-4,5,6,…

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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) 0.38 3.82 -40.04 3 4 1 55 281.401 3 ↓
Mid Mid (pH 6-8) 0.38 2.59 -11.9 2 4 0 50 280.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2S)-N-[(4R)-4,5,6,7-tetrahydrob…

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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 4.84 -37.22 3 3 1 46 251.375 2 ↓
Hi High (pH 8-9.5) 0.68 3.59 -10.49 2 3 0 41 250.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2S)-N-[(4S)-4,5,6,7-tetrahydrob…

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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 4.68 -38.31 3 3 1 46 251.375 2 ↓
Hi High (pH 8-9.5) 0.68 3.42 -10.44 2 3 0 41 250.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2R)-N-[(4R)-4,5,6,7-tetrahydrob…

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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 4.85 -37.64 3 3 1 46 251.375 2 ↓
Hi High (pH 8-9.5) 0.68 3.46 -7.73 2 3 0 41 250.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2R)-N-[(4S)-4,5,6,7-tetrahydrob…

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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 4.68 -38.02 3 3 1 46 251.375 2 ↓
Hi High (pH 8-9.5) 0.68 3.31 -8.05 2 3 0 41 250.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2S,4S)-4-hydroxy-N-[(4R)-4,5,6,…

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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) -0.23 1.38 -41.76 4 4 1 66 267.374 2 ↓
Hi High (pH 8-9.5) -0.23 0.19 -12.94 3 4 0 61 266.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2S,4S)-4-hydroxy-N-[(4S)-4,5,6,…

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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) -0.23 1.23 -43.55 4 4 1 66 267.374 2 ↓
Hi High (pH 8-9.5) -0.23 0.02 -13.32 3 4 0 61 266.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2R,4S)-4-hydroxy-N-[(4R)-4,5,6,…

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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) -0.23 1.38 -40.6 4 4 1 66 267.374 2 ↓
Hi High (pH 8-9.5) -0.23 0 -8.45 3 4 0 61 266.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-2-carboxamide (2R,4S)-4-hydroxy-N-[(4S)-4,5,6,…

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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) -0.23 1.23 -40.75 4 4 1 66 267.374 2 ↓
Hi High (pH 8-9.5) -0.23 -0.16 -8.73 3 4 0 61 266.366 2 ↓

Parameters Provided:

ring.id = 212104
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 = 212104 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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