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Popular Name: (4R)-N-[(1R)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4R)-N-[(1R)-1-(4-pyridyl)ethyl]…

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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) 1.96 8.62 -47.66 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 1.96 7.49 -6.53 1 2 0 25 270.401 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4R)-N-[(1S)-1-(4-pyridyl)ethyl]…

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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) 1.96 8.5 -46.09 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 1.96 7.32 -5.63 1 2 0 25 270.401 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4S)-N-[(1R)-1-(4-pyridyl)ethyl]…

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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) 1.96 8.59 -47.61 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 1.96 7.76 -6.8 1 2 0 25 270.401 3 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4S)-N-[(1S)-1-(4-pyridyl)ethyl]…

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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) 1.96 8.62 -47.91 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 1.96 7.79 -5.32 1 2 0 25 270.401 3 ↓

Analogs

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Popular Name: (4R)-6-fluoro-N-[(1S)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4R)-6-fluoro-N-[(1S)-1-(4-pyrid…

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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) 2.10 7.92 -48.22 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.10 7.42 -5.1 1 2 0 25 288.391 3 ↓

Analogs

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Popular Name: (4R)-6-fluoro-N-[(1R)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4R)-6-fluoro-N-[(1R)-1-(4-pyrid…

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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) 2.10 8.56 -48.05 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.10 7.54 -6.17 1 2 0 25 288.391 3 ↓

Analogs

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Popular Name: (4S)-6-fluoro-N-[(1S)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4S)-6-fluoro-N-[(1S)-1-(4-pyrid…

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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) 2.10 8.56 -48.2 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.10 7.91 -5.56 1 2 0 25 288.391 3 ↓

Analogs

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Popular Name: (4S)-6-fluoro-N-[(1R)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4S)-6-fluoro-N-[(1R)-1-(4-pyrid…

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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) 2.10 7.93 -48.17 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.10 8 -6.78 1 2 0 25 288.391 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[(1S)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1S)-1-(4-pyrid…

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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) 2.62 8.38 -47.37 2 2 1 29 305.854 3 ↓
Hi High (pH 8-9.5) 2.62 7.87 -4.54 1 2 0 25 304.846 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[(1R)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1R)-1-(4-pyrid…

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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) 2.62 9.01 -47.23 2 2 1 29 305.854 3 ↓
Hi High (pH 8-9.5) 2.62 7.98 -5.67 1 2 0 25 304.846 3 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[(1S)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1S)-1-(4-pyrid…

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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) 2.62 9.01 -47.33 2 2 1 29 305.854 3 ↓
Hi High (pH 8-9.5) 2.62 8.35 -5.05 1 2 0 25 304.846 3 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[(1R)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1R)-1-(4-pyrid…

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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) 2.62 8.37 -47.26 2 2 1 29 305.854 3 ↓
Hi High (pH 8-9.5) 2.62 8.45 -6.07 1 2 0 25 304.846 3 ↓

Analogs

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Popular Name: (4R)-8-fluoro-N-[(1S)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1S)-1-(4-pyrid…

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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) 2.08 7.91 -53.96 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.08 7.4 -6.84 1 2 0 25 288.391 3 ↓

Analogs

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Popular Name: (4R)-8-fluoro-N-[(1R)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1R)-1-(4-pyrid…

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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) 2.08 8.53 -53.53 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.08 7.52 -8.86 1 2 0 25 288.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-8-fluoro-N-[(1S)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1S)-1-(4-pyrid…

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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) 2.08 8.53 -53.62 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.08 7.89 -7.57 1 2 0 25 288.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-8-fluoro-N-[(1R)-1-(4-pyridyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1R)-1-(4-pyrid…

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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) 2.08 7.91 -53.94 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.08 7.97 -7.88 1 2 0 25 288.391 3 ↓

Parameters Provided:

ring.id = 23449
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 = 23449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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