UCSF
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Analogs

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Popular Name: (4R)-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(2-pyrrolidin-1-ylethyl)-…

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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) 1.62 7.35 -34.9 2 2 1 16 251.419 4 ↓
Mid Mid (pH 6-8) 1.62 8.42 -118.56 3 2 2 21 252.427 4 ↓
Mid Mid (pH 6-8) 1.62 5.96 -38.35 2 2 1 20 251.419 4 ↓

Analogs

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Popular Name: (4S)-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(2-pyrrolidin-1-ylethyl)-…

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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) 1.62 7.18 -34.84 2 2 1 16 251.419 4 ↓
Mid Mid (pH 6-8) 1.62 8.37 -118.64 3 2 2 21 252.427 4 ↓
Mid Mid (pH 6-8) 1.62 6 -38.26 2 2 1 20 251.419 4 ↓

Analogs

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Popular Name: (4R)-N-[(2S)-3-methyl-2-pyrrolidin-1-yl-butyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(2S)-3-methyl-2-pyrrolid…

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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) 2.73 9.79 -31.44 2 2 1 16 293.5 5 ↓
Mid Mid (pH 6-8) 2.73 9.9 -120.07 3 2 2 21 294.508 5 ↓
Mid Mid (pH 6-8) 2.73 7.98 -35.72 2 2 1 20 293.5 5 ↓

Analogs

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Popular Name: (4R)-N-[(2R)-3-methyl-2-pyrrolidin-1-yl-butyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(2R)-3-methyl-2-pyrrolid…

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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) 2.73 10.23 -30.79 2 2 1 16 293.5 5 ↓
Mid Mid (pH 6-8) 2.73 8.57 -36.66 2 2 1 20 293.5 5 ↓
Mid Mid (pH 6-8) 2.73 10.52 -112.76 3 2 2 21 294.508 5 ↓

Analogs

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Popular Name: (4S)-N-[(2S)-3-methyl-2-pyrrolidin-1-yl-butyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(2S)-3-methyl-2-pyrrolid…

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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) 2.73 8.6 -33.09 2 2 1 16 293.5 5 ↓
Mid Mid (pH 6-8) 2.73 9.89 -119.18 3 2 2 21 294.508 5 ↓
Mid Mid (pH 6-8) 2.73 7.96 -36.38 2 2 1 20 293.5 5 ↓

Analogs

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Popular Name: (4S)-N-[(2R)-3-methyl-2-pyrrolidin-1-yl-butyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(2R)-3-methyl-2-pyrrolid…

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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) 2.73 10.21 -31.7 2 2 1 16 293.5 5 ↓
Mid Mid (pH 6-8) 2.73 10.47 -112.87 3 2 2 21 294.508 5 ↓
Mid Mid (pH 6-8) 2.73 8.47 -35.94 2 2 1 20 293.5 5 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-methyl-2-pyrrolid…

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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) 1.95 7.7 -34.92 2 2 1 16 265.446 4 ↓
Mid Mid (pH 6-8) 1.95 8.32 -112.27 3 2 2 21 266.454 4 ↓
Mid Mid (pH 6-8) 1.95 6.41 -38.75 2 2 1 20 265.446 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-methyl-2-pyrrolid…

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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) 1.95 9.19 -32.87 2 2 1 16 265.446 4 ↓
Mid Mid (pH 6-8) 1.95 9.4 -114.77 3 2 2 21 266.454 4 ↓
Mid Mid (pH 6-8) 1.95 7 -32.74 2 2 1 20 265.446 4 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-methyl-2-pyrrolid…

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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) 1.95 8.17 -35.73 2 2 1 16 265.446 4 ↓
Mid Mid (pH 6-8) 1.95 9.26 -115.63 3 2 2 21 266.454 4 ↓
Mid Mid (pH 6-8) 1.95 7.2 -33.05 2 2 1 20 265.446 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-methyl-2-pyrrolid…

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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) 1.95 9.11 -32.55 2 2 1 16 265.446 4 ↓
Mid Mid (pH 6-8) 1.95 8.42 -112.34 3 2 2 21 266.454 4 ↓
Mid Mid (pH 6-8) 1.95 6.47 -38.74 2 2 1 20 265.446 4 ↓

Parameters Provided:

ring.id = 210553
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 = 210553 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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