UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-4-piperazin-1-yl-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4S)-4-piperazin-1-yl-6,7-dihydr…

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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) 1.49 4.19 -47.3 2 3 1 44 248.375 1 ↓
Hi High (pH 8-9.5) 1.49 2.85 -5.42 1 3 0 39 247.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-piperazin-1-yl-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4R)-4-piperazin-1-yl-6,7-dihydr…

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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) 1.49 4.2 -47.3 2 3 1 44 248.375 1 ↓
Hi High (pH 8-9.5) 1.49 2.84 -5.87 1 3 0 39 247.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-piperazin-1-yl-6,7-dihydro-5H-benzothiophene-4-carboxamide (4S)-4-piperazin-1-yl-6,7-dihydr…

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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) 0.43 1.32 -47.72 4 4 1 63 266.39 2 ↓
Hi High (pH 8-9.5) 0.43 -0.03 -5.77 3 4 0 58 265.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-piperazin-1-yl-6,7-dihydro-5H-benzothiophene-4-carboxamide (4R)-4-piperazin-1-yl-6,7-dihydr…

Find On: PubMed — Wikipedia — Google

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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) 0.43 0.57 -51.35 4 4 1 63 266.39 2 ↓
Hi High (pH 8-9.5) 0.43 -0.78 -8.63 3 4 0 58 265.382 2 ↓

Analogs

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Popular Name: 1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperazine 1-[(4R)-4,5,6,7-tetrahydrobenzot…

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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) 1.63 4.4 -39.59 2 2 1 20 223.365 1 ↓
Hi High (pH 8-9.5) 1.63 3.06 -2.32 1 2 0 15 222.357 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperazine 1-[(4S)-4,5,6,7-tetrahydrobenzot…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.63 4.39 -39.56 2 2 1 20 223.365 1 ↓
Hi High (pH 8-9.5) 1.63 3.04 -2.32 1 2 0 15 222.357 1 ↓

Parameters Provided:

ring.id = 22893
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 = 22893 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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