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Analogs

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Popular Name: (4R)-N-[(1S)-1-(3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(3-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) 1.91 7.19 -41.04 2 2 1 29 259.398 3 ↓
Mid Mid (pH 6-8) 1.91 6.74 -4.28 1 2 0 25 258.39 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(3-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) 1.91 7.76 -40.91 2 2 1 29 259.398 3 ↓
Mid Mid (pH 6-8) 1.91 6.84 -5.46 1 2 0 25 258.39 3 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(3-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) 1.91 7.78 -40.96 2 2 1 29 259.398 3 ↓
Mid Mid (pH 6-8) 1.91 6.89 -4.71 1 2 0 25 258.39 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(3-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) 1.91 7.2 -41.03 2 2 1 29 259.398 3 ↓
Mid Mid (pH 6-8) 1.91 6.82 -5.67 1 2 0 25 258.39 3 ↓

Analogs

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Popular Name: (4R)-N-(3-pyridylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(3-pyridylmethyl)-4,5,6,7…

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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) 1.35 7.16 -44.91 2 2 1 29 245.371 3 ↓
Mid Mid (pH 6-8) 1.35 5.98 -5.45 1 2 0 25 244.363 3 ↓

Analogs

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Popular Name: (4S)-N-(3-pyridylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(3-pyridylmethyl)-4,5,6,7…

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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) 1.35 7.16 -44.63 2 2 1 29 245.371 3 ↓
Mid Mid (pH 6-8) 1.35 6.1 -5.39 1 2 0 25 244.363 3 ↓

Analogs

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Popular Name: (4R)-N-[(6-methoxy-3-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(6-methoxy-3-pyridyl)met…

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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) 1.75 5.64 -47.94 2 3 1 39 275.397 4 ↓
Hi High (pH 8-9.5) 1.75 4.45 -6.11 1 3 0 34 274.389 4 ↓

Analogs

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Popular Name: (4S)-N-[(6-methoxy-3-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(6-methoxy-3-pyridyl)met…

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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) 1.75 5.64 -47.76 2 3 1 39 275.397 4 ↓
Hi High (pH 8-9.5) 1.75 4.57 -6.12 1 3 0 34 274.389 4 ↓

Analogs

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Popular Name: (4R)-N-[(2-methoxy-3-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(2-methoxy-3-pyridyl)met…

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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) 1.69 5.73 -39.36 2 3 1 39 275.397 4 ↓
Mid Mid (pH 6-8) 1.69 4.52 -6.14 1 3 0 34 274.389 4 ↓

Analogs

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Popular Name: (4S)-N-[(2-methoxy-3-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(2-methoxy-3-pyridyl)met…

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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) 1.69 5.71 -39.98 2 3 1 39 275.397 4 ↓
Mid Mid (pH 6-8) 1.69 4.64 -5.49 1 3 0 34 274.389 4 ↓

Analogs

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Popular Name: (4R)-N-[(2-isopropoxy-3-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(2-isopropoxy-3-pyridyl)…

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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) 2.43 7.59 -38.57 2 3 1 39 303.451 5 ↓
Hi High (pH 8-9.5) 2.43 6.38 -5.79 1 3 0 34 302.443 5 ↓

Analogs

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Popular Name: (4S)-N-[(2-isopropoxy-3-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(2-isopropoxy-3-pyridyl)…

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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) 2.43 7.58 -39.2 2 3 1 39 303.451 5 ↓
Hi High (pH 8-9.5) 2.43 6.5 -5.12 1 3 0 34 302.443 5 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(2,4,6-trimethyl-…

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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) 3.11 9.53 -38.93 2 2 1 29 301.479 3 ↓
Mid Mid (pH 6-8) 3.11 9.17 -5.66 1 2 0 25 300.471 3 ↓
Mid Mid (pH 6-8) 3.11 9.55 -26.5 2 2 1 26 301.479 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(2,4,6-trimethyl-…

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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) 3.11 9.22 -38.48 2 2 1 29 301.479 3 ↓
Mid Mid (pH 6-8) 3.11 9.39 -27.82 2 2 1 26 301.479 3 ↓
Mid Mid (pH 6-8) 3.11 9 -4.43 1 2 0 25 300.471 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(2,4,6-trimethyl-…

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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) 3.11 8.86 -38.43 2 2 1 29 301.479 3 ↓
Mid Mid (pH 6-8) 3.11 8.52 -6.71 1 2 0 25 300.471 3 ↓
Mid Mid (pH 6-8) 3.11 8.9 -27.6 2 2 1 26 301.479 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(2,4,6-trimethyl-…

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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) 3.11 9.52 -40.17 2 2 1 29 301.479 3 ↓
Mid Mid (pH 6-8) 3.11 9.53 -28.69 2 2 1 26 301.479 3 ↓
Mid Mid (pH 6-8) 3.11 9.14 -4.59 1 2 0 25 300.471 3 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 210555 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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