UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(5R)-5-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone [(5R)-5-tert-butyl-4,5,6,7-tetra…

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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) 3.27 6.54 -13.83 0 5 0 58 384.567 3 ↓

Analogs

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Popular Name: [(5S)-5-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone [(5S)-5-tert-butyl-4,5,6,7-tetra…

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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) 3.27 6.54 -13.84 0 5 0 58 384.567 3 ↓

Analogs

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Popular Name: [4-(2-hydroxyethyl)piperazin-1-yl]-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanone [4-(2-hydroxyethyl)piperazin-1-y…

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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) 1.71 3.1 -10.53 1 4 0 44 294.42 3 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-2-[4-[(5R)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]piperazin-1-yl]a N-(3-methoxypropyl)-2-[4-[(5R)-5…

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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 5.31 -14.78 1 6 0 62 393.553 7 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-2-[4-[(5S)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]piperazin-1-yl]a N-(3-methoxypropyl)-2-[4-[(5S)-5…

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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 5.31 -14.79 1 6 0 62 393.553 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-5-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone [(5R)-5-tert-butyl-4,5,6,7-tetra…

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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) 3.90 7.54 -7.86 0 3 0 24 320.502 2 ↓
Mid Mid (pH 6-8) 3.90 9.86 -46.27 1 3 1 25 321.51 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-5-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone [(5S)-5-tert-butyl-4,5,6,7-tetra…

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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) 3.90 7.48 -7.91 0 3 0 24 320.502 2 ↓
Mid Mid (pH 6-8) 3.90 9.85 -46.35 1 3 1 25 321.51 2 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanone [(2S,6R)-2,6-dimethylpiperazin-1…

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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) 2.41 6.31 -48.76 2 3 1 37 279.429 1 ↓
Mid Mid (pH 6-8) 2.41 5.03 -6.4 1 3 0 32 278.421 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanone [(2S,6S)-2,6-dimethylpiperazin-1…

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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) 2.41 6.97 -51.11 2 3 1 37 279.429 1 ↓
Mid Mid (pH 6-8) 2.41 5.65 -7.5 1 3 0 32 278.421 1 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanone [(2R,6R)-2,6-dimethylpiperazin-1…

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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) 2.41 6.94 -51.24 2 3 1 37 279.429 1 ↓
Mid Mid (pH 6-8) 2.41 5.59 -8 1 3 0 32 278.421 1 ↓

Analogs

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Popular Name: (2S)-2-[4-[(5R)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]piperazin-1-yl]propanamide (2S)-2-[4-[(5R)-5-methyl-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) 2.19 3.68 -11.79 2 5 0 67 335.473 3 ↓

Analogs

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Popular Name: (2S)-2-[4-[(5S)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]piperazin-1-yl]propanamide (2S)-2-[4-[(5S)-5-methyl-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) 2.19 3.68 -11.82 2 5 0 67 335.473 3 ↓

Analogs

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Popular Name: (2R)-2-[4-[(5R)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]piperazin-1-yl]propanamide (2R)-2-[4-[(5R)-5-methyl-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) 2.19 3.71 -14.15 2 5 0 67 335.473 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(5S)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]piperazin-1-yl]propanamide (2R)-2-[4-[(5S)-5-methyl-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) 2.19 3.55 -12.06 2 5 0 67 335.473 3 ↓

Parameters Provided:

ring.id = 28452
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 = 28452 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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