UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(azocan-1-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine 2-(azocan-1-yl)-N-[[(2S)-tetrahy…

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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) 2.07 5.56 -31.29 2 3 1 26 241.399 5 ↓
Mid Mid (pH 6-8) 2.07 5.67 -35.95 2 3 1 29 241.399 5 ↓
Mid Mid (pH 6-8) 2.07 6.98 -109.99 3 3 2 30 242.407 5 ↓

Analogs

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Popular Name: 2-(azocan-1-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine 2-(azocan-1-yl)-N-[[(2R)-tetrahy…

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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) 2.07 5.66 -30.59 2 3 1 26 241.399 5 ↓
Mid Mid (pH 6-8) 2.07 6.99 -110.31 3 3 2 30 242.407 5 ↓
Mid Mid (pH 6-8) 2.07 5.68 -36.21 2 3 1 29 241.399 5 ↓

Analogs

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Popular Name: (1S)-N-[2-(azocan-1-yl)ethyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[2-(azocan-1-yl)ethyl]-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) 2.75 7.7 -112.61 3 3 2 30 256.434 5 ↓
Mid Mid (pH 6-8) 2.75 6.37 -35.31 2 3 1 29 255.426 5 ↓
Mid Mid (pH 6-8) 2.75 6.43 -33.65 2 3 1 26 255.426 5 ↓

Analogs

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Popular Name: (1R)-N-[2-(azocan-1-yl)ethyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[2-(azocan-1-yl)ethyl]-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) 2.75 7.41 -109.21 3 3 2 30 256.434 5 ↓
Mid Mid (pH 6-8) 2.75 6.22 -31.16 2 3 1 26 255.426 5 ↓
Mid Mid (pH 6-8) 2.75 6.09 -34.25 2 3 1 29 255.426 5 ↓

Analogs

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Popular Name: (1S)-N-[2-(azocan-1-yl)ethyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[2-(azocan-1-yl)ethyl]-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) 2.75 7.44 -109.97 3 3 2 30 256.434 5 ↓
Mid Mid (pH 6-8) 2.75 6.11 -34.71 2 3 1 29 255.426 5 ↓
Mid Mid (pH 6-8) 2.75 6.19 -31.97 2 3 1 26 255.426 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(azocan-1-yl)ethyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[2-(azocan-1-yl)ethyl]-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) 2.75 7.67 -111.04 3 3 2 30 256.434 5 ↓
Mid Mid (pH 6-8) 2.75 6.78 -32.39 2 3 1 26 255.426 5 ↓
Mid Mid (pH 6-8) 2.75 6.35 -34.61 2 3 1 29 255.426 5 ↓

Analogs

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Popular Name: (2S)-2-(azocan-1-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-(azocan-1-yl)-N-[[(2S)-te…

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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) 2.40 6.17 -28.7 2 3 1 26 255.426 5 ↓
Mid Mid (pH 6-8) 2.40 6.68 -34.21 2 3 1 29 255.426 5 ↓
Mid Mid (pH 6-8) 2.40 7.61 -108.92 3 3 2 30 256.434 5 ↓

Analogs

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Popular Name: (2R)-2-(azocan-1-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-(azocan-1-yl)-N-[[(2S)-te…

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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) 2.40 6.27 -26.92 2 3 1 26 255.426 5 ↓
Mid Mid (pH 6-8) 2.40 6.63 -34.15 2 3 1 29 255.426 5 ↓
Mid Mid (pH 6-8) 2.40 7.63 -106.4 3 3 2 30 256.434 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(azocan-1-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-(azocan-1-yl)-N-[[(2R)-te…

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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) 2.40 6.27 -27.05 2 3 1 26 255.426 5 ↓
Mid Mid (pH 6-8) 2.40 6.69 -34.54 2 3 1 29 255.426 5 ↓
Mid Mid (pH 6-8) 2.40 7.62 -107.72 3 3 2 30 256.434 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(azocan-1-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-(azocan-1-yl)-N-[[(2R)-te…

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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) 2.40 6.35 -27.08 2 3 1 26 255.426 5 ↓
Mid Mid (pH 6-8) 2.40 7.63 -107.69 3 3 2 30 256.434 5 ↓
Mid Mid (pH 6-8) 2.40 6.65 -33.81 2 3 1 29 255.426 5 ↓

Parameters Provided:

ring.id = 48488
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 = 48488 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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