UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2-isoindolin-2-ylethyl)cyclohexanamine N-(2-isoindolin-2-ylethyl)cycloh…

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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) 3.02 9.21 -123.44 3 2 2 21 246.398 4 ↓
Mid Mid (pH 6-8) 3.02 6.65 -40.25 2 2 1 20 245.39 4 ↓

Analogs

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Popular Name: N-(2-isoindolin-2-ylethyl)-4-methyl-cyclohexanamine N-(2-isoindolin-2-ylethyl)-4-met…

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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) 2.79 9.6 -125.34 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 2.79 7.03 -41.08 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: (1S,2R)-N-(2-isoindolin-2-ylethyl)-2-methyl-cyclohexanamine (1S,2R)-N-(2-isoindolin-2-ylethy…

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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) 3.26 9.7 -124.52 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.26 7.13 -39.89 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: (1S,2S)-N-(2-isoindolin-2-ylethyl)-2-methyl-cyclohexanamine (1S,2S)-N-(2-isoindolin-2-ylethy…

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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) 3.26 9.88 -123.94 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.26 7.31 -39.38 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: (1R,2R)-N-(2-isoindolin-2-ylethyl)-2-methyl-cyclohexanamine (1R,2R)-N-(2-isoindolin-2-ylethy…

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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) 3.26 9.88 -123.87 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.26 7.31 -39.45 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: (1R,2S)-N-(2-isoindolin-2-ylethyl)-2-methyl-cyclohexanamine (1R,2S)-N-(2-isoindolin-2-ylethy…

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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) 3.26 9.69 -124.59 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.26 7.12 -40 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: (1S,3R)-N-(2-isoindolin-2-ylethyl)-3-methyl-cyclohexanamine (1S,3R)-N-(2-isoindolin-2-ylethy…

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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) 3.02 9.82 -124.87 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.02 7.25 -40.82 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: (1S,3S)-N-(2-isoindolin-2-ylethyl)-3-methyl-cyclohexanamine (1S,3S)-N-(2-isoindolin-2-ylethy…

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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) 3.02 9.59 -124.85 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.02 7.02 -40.7 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: (1R,3R)-N-(2-isoindolin-2-ylethyl)-3-methyl-cyclohexanamine (1R,3R)-N-(2-isoindolin-2-ylethy…

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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) 3.02 9.58 -124.85 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.02 7.01 -40.7 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: (1R,3S)-N-(2-isoindolin-2-ylethyl)-3-methyl-cyclohexanamine (1R,3S)-N-(2-isoindolin-2-ylethy…

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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) 3.02 9.81 -124.84 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.02 7.24 -40.83 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: N-[(2S)-2-isoindolin-2-ylpropyl]cyclohexanamine N-[(2S)-2-isoindolin-2-ylpropyl]…

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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) 3.35 9.75 -119.47 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.35 7.2 -40.1 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: N-[(2R)-2-isoindolin-2-ylpropyl]cyclohexanamine N-[(2R)-2-isoindolin-2-ylpropyl]…

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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) 3.35 9.75 -119.16 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.35 7.63 -37.36 2 2 1 20 259.417 4 ↓

Parameters Provided:

ring.id = 46804
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 = 46804 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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