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Popular Name: (3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3S)-N-[(1S)-1-(4-chlorophenyl)e…

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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) 3.44 5.31 -13.5 1 3 0 46 321.829 3 ↓
Mid Mid (pH 6-8) 3.44 6.19 -59.75 2 3 1 51 322.837 3 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3S)-N-[(1R)-1-(4-chlorophenyl)e…

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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) 3.44 5.42 -15.49 1 3 0 46 321.829 3 ↓
Mid Mid (pH 6-8) 3.44 6.35 -60.02 2 3 1 51 322.837 3 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3R)-N-[(1S)-1-(4-chlorophenyl)e…

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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) 3.44 5.57 -13.01 1 3 0 46 321.829 3 ↓
Mid Mid (pH 6-8) 3.44 6.49 -64.71 2 3 1 51 322.837 3 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3R)-N-[(1R)-1-(4-chlorophenyl)e…

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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) 3.44 5.24 -14.23 1 3 0 46 321.829 3 ↓
Mid Mid (pH 6-8) 3.44 6.33 -65.59 2 3 1 51 322.837 3 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3S)-N-[(1S)-1-(4-bromophenyl)et…

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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) 3.57 5.41 -13.49 1 3 0 46 366.28 3 ↓
Mid Mid (pH 6-8) 3.57 6.3 -59.93 2 3 1 51 367.288 3 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3S)-N-[(1R)-1-(4-bromophenyl)et…

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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) 3.57 5.53 -15.51 1 3 0 46 366.28 3 ↓
Mid Mid (pH 6-8) 3.57 6.46 -60.26 2 3 1 51 367.288 3 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3R)-N-[(1S)-1-(4-bromophenyl)et…

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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) 3.57 5.67 -13 1 3 0 46 366.28 3 ↓
Mid Mid (pH 6-8) 3.57 6.59 -64.99 2 3 1 51 367.288 3 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3R)-N-[(1R)-1-(4-bromophenyl)et…

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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) 3.57 5.35 -14.13 1 3 0 46 366.28 3 ↓
Mid Mid (pH 6-8) 3.57 6.44 -65.78 2 3 1 51 367.288 3 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-1-(3-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3S)-N-[(1S)-1-(3-fluorophenyl)e…

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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) 2.90 4.86 -13.36 1 3 0 46 305.374 3 ↓
Mid Mid (pH 6-8) 2.90 5.74 -60.36 2 3 1 51 306.382 3 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-(3-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3S)-N-[(1R)-1-(3-fluorophenyl)e…

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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) 2.90 4.97 -15.4 1 3 0 46 305.374 3 ↓
Mid Mid (pH 6-8) 2.90 5.9 -60.03 2 3 1 51 306.382 3 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3R)-N-[(1S)-1-(3-fluorophenyl)e…

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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) 2.90 5.12 -13.33 1 3 0 46 305.374 3 ↓
Mid Mid (pH 6-8) 2.90 6.03 -64.92 2 3 1 51 306.382 3 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-1-(3-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3R)-N-[(1R)-1-(3-fluorophenyl)e…

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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) 2.90 4.79 -14.7 1 3 0 46 305.374 3 ↓
Mid Mid (pH 6-8) 2.90 5.88 -65.47 2 3 1 51 306.382 3 ↓

Analogs

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Popular Name: (3S)-N-[(3,4-difluorophenyl)methyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3S)-N-[(3,4-difluorophenyl)meth…

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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) 2.46 4.09 -19.94 1 3 0 46 309.337 3 ↓
Mid Mid (pH 6-8) 2.46 5.22 -72.45 2 3 1 51 310.345 3 ↓

Analogs

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Popular Name: (3R)-N-[(3,4-difluorophenyl)methyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3R)-N-[(3,4-difluorophenyl)meth…

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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) 2.46 4.25 -17.55 1 3 0 46 309.337 3 ↓
Mid Mid (pH 6-8) 2.46 5.46 -76.99 2 3 1 51 310.345 3 ↓

Parameters Provided:

ring.id = 578166
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 = 578166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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