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Analogs

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Popular Name: (4R)-N-(2-pyridylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(2-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) 1.41 7.13 -38.8 2 2 1 29 245.371 3 ↓
Hi High (pH 8-9.5) 1.41 5.93 -5.91 1 2 0 25 244.363 3 ↓

Analogs

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Popular Name: (4S)-N-(2-pyridylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(2-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) 1.41 7.13 -38.2 2 2 1 29 245.371 3 ↓
Hi High (pH 8-9.5) 1.41 6.05 -5.95 1 2 0 25 244.363 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(2-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(2-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) 1.97 7.28 -33.13 2 2 1 29 259.398 3 ↓
Hi High (pH 8-9.5) 1.97 6.81 -4.74 1 2 0 25 258.39 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(2-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(2-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) 1.97 7.89 -33.75 2 2 1 29 259.398 3 ↓
Hi High (pH 8-9.5) 1.97 6.87 -5.44 1 2 0 25 258.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(2-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(2-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) 1.97 7.9 -33.8 2 2 1 29 259.398 3 ↓
Hi High (pH 8-9.5) 1.97 6.95 -5.06 1 2 0 25 258.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(2-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(2-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) 1.97 7.3 -33.11 2 2 1 29 259.398 3 ↓
Hi High (pH 8-9.5) 1.97 6.83 -5.4 1 2 0 25 258.39 3 ↓

Analogs

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Popular Name: (4R)-N-[(6-methyl-2-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(6-methyl-2-pyridyl)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) 1.47 7.74 -38.89 2 2 1 29 259.398 3 ↓
Hi High (pH 8-9.5) 1.47 6.54 -6.12 1 2 0 25 258.39 3 ↓

Analogs

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Popular Name: (4S)-N-[(6-methyl-2-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(6-methyl-2-pyridyl)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) 1.47 7.74 -38.24 2 2 1 29 259.398 3 ↓
Hi High (pH 8-9.5) 1.47 6.66 -6.17 1 2 0 25 258.39 3 ↓

Analogs

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

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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 7.65 -39.27 2 3 1 39 303.451 4 ↓
Hi High (pH 8-9.5) 2.62 6.48 -5.81 1 3 0 34 302.443 4 ↓
Mid Mid (pH 6-8) 2.62 6.97 -31.62 2 3 1 35 303.451 4 ↓

Analogs

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

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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 7.65 -39.63 2 3 1 39 303.451 4 ↓
Hi High (pH 8-9.5) 2.62 6.43 -5.28 1 3 0 34 302.443 4 ↓
Mid Mid (pH 6-8) 2.62 7.08 -31.92 2 3 1 35 303.451 4 ↓

Analogs

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Popular Name: (4R)-N-[(6-methoxy-2-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(6-methoxy-2-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) 1.81 5.6 -42.37 2 3 1 39 275.397 4 ↓
Mid Mid (pH 6-8) 1.81 4.41 -6.76 1 3 0 34 274.389 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(6-methoxy-2-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(6-methoxy-2-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) 1.81 5.61 -41.66 2 3 1 39 275.397 4 ↓
Mid Mid (pH 6-8) 1.81 4.53 -6.88 1 3 0 34 274.389 4 ↓

Parameters Provided:

ring.id = 210533
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 = 210533 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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