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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: N-methyl-1-[3-(1,4-thiazepan-4-ylmethyl)benzothiophen-2-yl]methanamine N-methyl-1-[3-(1,4-thiazepan-4-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) 3.09 9.73 -116.8 3 2 2 21 308.516 4 ↓
Hi High (pH 8-9.5) 3.09 6.8 -3.66 1 2 0 15 306.5 4 ↓
Mid Mid (pH 6-8) 3.09 8.24 -44.2 2 2 1 20 307.508 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(1,4-thiazepan-4-ylmethyl)benzothiophen-2-yl]methyl]ethanamine N-[[3-(1,4-thiazepan-4-ylmethyl)…

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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) 3.47 10.59 -117.18 3 2 2 21 322.543 5 ↓
Hi High (pH 8-9.5) 3.47 7.73 -3.45 1 2 0 15 320.527 5 ↓
Mid Mid (pH 6-8) 3.47 9.11 -43.04 2 2 1 20 321.535 5 ↓

Analogs

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Popular Name: 1-[4-fluoro-3-(1,4-thiazepan-4-ylmethyl)benzothiophen-2-yl]-N-methyl-methanamine 1-[4-fluoro-3-(1,4-thiazepan-4-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) 3.21 10.05 -110.75 3 2 2 21 326.506 4 ↓
Hi High (pH 8-9.5) 3.21 6.33 -3.88 1 2 0 15 324.49 4 ↓
Mid Mid (pH 6-8) 3.21 8.6 -41.91 2 2 1 20 325.498 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-fluoro-3-(1,4-thiazepan-4-ylmethyl)benzothiophen-2-yl]methanamine [4-fluoro-3-(1,4-thiazepan-4-ylm…

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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) 2.83 8.06 -119.11 4 2 2 32 312.479 3 ↓
Hi High (pH 8-9.5) 2.83 5.39 -4.82 2 2 0 29 310.463 3 ↓
Mid Mid (pH 6-8) 2.83 5.78 -49.52 3 2 1 31 311.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(1,4-thiazepan-4-ylmethyl)benzothiophen-2-yl]methanamine [3-(1,4-thiazepan-4-ylmethyl)ben…

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) 2.72 8 -123.38 4 2 2 32 294.489 3 ↓
Hi High (pH 8-9.5) 2.72 6.19 -4.1 2 2 0 29 292.473 3 ↓
Mid Mid (pH 6-8) 2.72 6.57 -50.28 3 2 1 31 293.481 3 ↓

Parameters Provided:

ring.id = 223787
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 = 223787 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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