UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-(azocan-1-yl)-2-phenyl-propan-2-amine (2S)-1-(azocan-1-yl)-2-phenyl-pr…

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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) 3.70 8.24 -33.76 3 2 1 30 247.406 3 ↓
Hi High (pH 8-9.5) 3.70 7.44 -0.99 2 2 0 29 246.398 3 ↓
Lo Low (pH 4.5-6) 3.70 8.44 -116.23 4 2 2 32 248.414 3 ↓

Analogs

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Popular Name: (2R)-1-(azocan-1-yl)-2-phenyl-propan-2-amine (2R)-1-(azocan-1-yl)-2-phenyl-pr…

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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) 3.70 8.44 -31.1 3 2 1 30 247.406 3 ↓
Hi High (pH 8-9.5) 3.70 7.69 -1.21 2 2 0 29 246.398 3 ↓
Lo Low (pH 4.5-6) 3.70 8.51 -113.48 4 2 2 32 248.414 3 ↓

Analogs

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Popular Name: 2-[2-(azocan-1-yl)ethyl]aniline 2-[2-(azocan-1-yl)ethyl]aniline

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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) 3.50 8.29 -34.81 3 2 1 30 233.379 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(azocan-1-yl)-1-(p-tolyl)propan-1-amine (1S,2S)-2-(azocan-1-yl)-1-(p-tol…

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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) 2.15 8.44 -32.77 3 2 1 30 261.433 3 ↓
Mid Mid (pH 6-8) 2.15 8.77 -126 4 2 2 32 262.441 3 ↓

Analogs

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Popular Name: (1S,2R)-2-(azocan-1-yl)-1-(p-tolyl)propan-1-amine (1S,2R)-2-(azocan-1-yl)-1-(p-tol…

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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) 2.15 8.61 -32.9 3 2 1 30 261.433 3 ↓
Mid Mid (pH 6-8) 2.15 8.94 -124.36 4 2 2 32 262.441 3 ↓

Analogs

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Popular Name: (1R,2S)-2-(azocan-1-yl)-1-(p-tolyl)propan-1-amine (1R,2S)-2-(azocan-1-yl)-1-(p-tol…

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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) 2.15 7.41 -31.78 3 2 1 30 261.433 3 ↓
Mid Mid (pH 6-8) 2.15 7.71 -118.47 4 2 2 32 262.441 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(azocan-1-yl)-1-(p-tolyl)propan-1-amine (1R,2R)-2-(azocan-1-yl)-1-(p-tol…

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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) 2.15 8.21 -28.49 3 2 1 30 261.433 3 ↓
Mid Mid (pH 6-8) 2.15 8.48 -115.83 4 2 2 32 262.441 3 ↓

Analogs

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Popular Name: (1R)-2-(azocan-1-yl)-1-(4-isopropylphenyl)ethanamine (1R)-2-(azocan-1-yl)-1-(4-isopro…

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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) 2.89 9.01 -29.75 3 2 1 30 275.46 4 ↓
Mid Mid (pH 6-8) 2.89 9.34 -120.79 4 2 2 32 276.468 4 ↓

Analogs

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Popular Name: (1S)-2-(azocan-1-yl)-1-(4-isopropylphenyl)ethanamine (1S)-2-(azocan-1-yl)-1-(4-isopro…

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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) 2.89 9.37 -36.54 3 2 1 30 275.46 4 ↓
Mid Mid (pH 6-8) 2.89 9.7 -134.39 4 2 2 32 276.468 4 ↓

Analogs

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Popular Name: (1S,2R)-2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-amine (1S,2R)-2-(azocan-1-yl)-1-(4-eth…

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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) 2.62 9.31 -32.5 3 2 1 30 275.46 4 ↓
Mid Mid (pH 6-8) 2.62 9.65 -121.59 4 2 2 32 276.468 4 ↓

Analogs

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Popular Name: (1R,2R)-2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-amine (1R,2R)-2-(azocan-1-yl)-1-(4-eth…

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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) 2.62 9.07 -29.11 3 2 1 30 275.46 4 ↓
Mid Mid (pH 6-8) 2.62 9.24 -116.04 4 2 2 32 276.468 4 ↓

Analogs

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Popular Name: (1S,2S)-2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-amine (1S,2S)-2-(azocan-1-yl)-1-(4-eth…

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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) 2.62 9.13 -32.01 3 2 1 30 275.46 4 ↓
Mid Mid (pH 6-8) 2.62 9.46 -122.32 4 2 2 32 276.468 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-amine (1R,2S)-2-(azocan-1-yl)-1-(4-eth…

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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) 2.62 9.02 -28.16 3 2 1 30 275.46 4 ↓
Mid Mid (pH 6-8) 2.62 9.31 -114.03 4 2 2 32 276.468 4 ↓

Parameters Provided:

ring.id = 30635
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 = 30635 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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