UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[3-(azocan-1-ylmethyl)benzothiophen-2-yl]-N-methyl-methanamine 1-[3-(azocan-1-ylmethyl)benzothi…

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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) 4.35 10.48 -110.92 3 2 2 21 304.503 4 ↓
Hi High (pH 8-9.5) 4.35 9.04 -33.33 2 2 1 16 303.495 4 ↓

Analogs

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

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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) 4.09 8.76 -112.25 4 2 2 32 308.466 3 ↓
Hi High (pH 8-9.5) 4.09 8.4 -30.36 3 2 1 30 307.458 3 ↓

Analogs

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Popular Name: [3-(azocan-1-ylmethyl)benzothiophen-2-yl]methanamine [3-(azocan-1-ylmethyl)benzothiop…

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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) 3.98 8.75 -117.11 4 2 2 32 290.476 3 ↓
Hi High (pH 8-9.5) 3.98 9.11 -32.77 3 2 1 30 289.468 3 ↓

Analogs

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Popular Name: 3-(azocan-1-ylmethyl)benzothiophene-2-carboxylic 3-(azocan-1-ylmethyl)benzothioph…

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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) 4.37 11.18 -42.55 1 3 0 45 303.427 3 ↓

Parameters Provided:

ring.id = 230805
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 = 230805 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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