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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: [1-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-3-isoquinolyl]methanol [1-[methyl-[[(2S)-tetrahydrofura…

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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) 2.44 6.07 -21.86 2 4 1 47 273.356 4 ↓
Mid Mid (pH 6-8) 2.44 5.6 -9.46 1 4 0 46 272.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-3-isoquinolyl]methanol [1-[methyl-[[(2R)-tetrahydrofura…

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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) 2.44 6.01 -23.09 2 4 1 47 273.356 4 ↓
Mid Mid (pH 6-8) 2.44 5.59 -8.49 1 4 0 46 272.348 4 ↓

Analogs

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Popular Name: 3-(chloromethyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]isoquinolin-1-amine 3-(chloromethyl)-N-methyl-N-[[(2…

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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) 3.68 9.34 -8.35 0 3 0 25 290.794 4 ↓
Mid Mid (pH 6-8) 3.68 9.81 -23.15 1 3 1 27 291.802 4 ↓

Analogs

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Popular Name: 3-(chloromethyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]isoquinolin-1-amine 3-(chloromethyl)-N-methyl-N-[[(2…

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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) 3.68 9.34 -7.66 0 3 0 25 290.794 4 ↓
Mid Mid (pH 6-8) 3.68 9.75 -24.16 1 3 1 27 291.802 4 ↓

Analogs

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Popular Name: 1-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]isoquinoline-3-carboxylic 1-[methyl-[[(2S)-tetrahydrofuran…

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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) 2.68 9.13 -34.38 1 5 0 67 286.331 4 ↓
Mid Mid (pH 6-8) 2.68 8.68 -65.91 0 5 -1 65 285.323 4 ↓

Analogs

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Popular Name: 1-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]isoquinoline-3-carboxylic 1-[methyl-[[(2R)-tetrahydrofuran…

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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) 2.68 9.08 -32.44 1 5 0 67 286.331 4 ↓
Mid Mid (pH 6-8) 2.68 8.69 -63.29 0 5 -1 65 285.323 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-3-isoquinolyl]methanol [1-[ethyl-[[(2S)-tetrahydrofuran…

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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) 2.82 6.82 -21.7 2 4 1 47 287.383 5 ↓
Mid Mid (pH 6-8) 2.82 6.35 -9.18 1 4 0 46 286.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-3-isoquinolyl]methanol [1-[ethyl-[[(2R)-tetrahydrofuran…

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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) 2.82 6.77 -22.87 2 4 1 47 287.383 5 ↓
Mid Mid (pH 6-8) 2.82 6.35 -8.39 1 4 0 46 286.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(chloromethyl)-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]isoquinolin-1-amine 3-(chloromethyl)-N-ethyl-N-[[(2S…

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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) 4.06 10.09 -8.02 0 3 0 25 304.821 5 ↓
Mid Mid (pH 6-8) 4.06 10.56 -22.89 1 3 1 27 305.829 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(chloromethyl)-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]isoquinolin-1-amine 3-(chloromethyl)-N-ethyl-N-[[(2R…

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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) 4.06 10.09 -7.5 0 3 0 25 304.821 5 ↓
Mid Mid (pH 6-8) 4.06 10.51 -23.91 1 3 1 27 305.829 5 ↓

Parameters Provided:

ring.id = 541712
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 = 541712 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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