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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(2R)-2-methylpyrrolidin-1-yl]-1,2,3,4-tetrahydroisoquinoline (4S)-4-[(2R)-2-methylpyrrolidin-…

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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) 2.03 5.8 -28.76 2 2 1 16 217.336 1 ↓
Hi High (pH 8-9.5) 2.03 3.92 -2.48 1 2 0 15 216.328 1 ↓
Lo Low (pH 4.5-6) 2.03 7.17 -108.03 3 2 2 21 218.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(2S)-2-methylpyrrolidin-1-yl]-1,2,3,4-tetrahydroisoquinoline (4S)-4-[(2S)-2-methylpyrrolidin-…

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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) 2.03 4.52 -32.24 2 2 1 16 217.336 1 ↓
Hi High (pH 8-9.5) 2.03 3.12 -3.12 1 2 0 15 216.328 1 ↓
Lo Low (pH 4.5-6) 2.03 5.86 -111.1 3 2 2 21 218.344 1 ↓

Analogs

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Popular Name: (4S)-4-[(3R)-3-methylpyrrolidin-1-yl]-1,2,3,4-tetrahydroisoquinoline (4S)-4-[(3R)-3-methylpyrrolidin-…

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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) 2.17 5.73 -31.62 2 2 1 16 217.336 1 ↓
Lo Low (pH 4.5-6) 2.17 7.09 -110.51 3 2 2 21 218.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(3S)-3-methylpyrrolidin-1-yl]-1,2,3,4-tetrahydroisoquinoline (4S)-4-[(3S)-3-methylpyrrolidin-…

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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) 2.17 5.76 -31.25 2 2 1 16 217.336 1 ↓
Lo Low (pH 4.5-6) 2.17 7.12 -110.78 3 2 2 21 218.344 1 ↓

Analogs

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Popular Name: (4S)-4-[(2R)-2-ethylpyrrolidin-1-yl]-1,2,3,4-tetrahydroisoquinoline (4S)-4-[(2R)-2-ethylpyrrolidin-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) 2.56 6.43 -28.35 2 2 1 16 231.363 2 ↓
Lo Low (pH 4.5-6) 2.56 7.79 -106.88 3 2 2 21 232.371 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(2S)-2-ethylpyrrolidin-1-yl]-1,2,3,4-tetrahydroisoquinoline (4S)-4-[(2S)-2-ethylpyrrolidin-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) 2.56 6.06 -29.29 2 2 1 16 231.363 2 ↓
Lo Low (pH 4.5-6) 2.56 7.41 -107.33 3 2 2 21 232.371 2 ↓

Analogs

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Popular Name: (2S)-N-methyl-1-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]pyrrolidine-2-carboxamide (2S)-N-methyl-1-[(4S)-1,2,3,4-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) 0.79 3.48 -32.53 3 4 1 46 260.361 2 ↓
Mid Mid (pH 6-8) 0.79 3.09 -53.66 3 4 1 49 260.361 2 ↓
Mid Mid (pH 6-8) 0.79 1.76 -11.28 2 4 0 44 259.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-1-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]pyrrolidine-2-carboxamide (2R)-N-methyl-1-[(4S)-1,2,3,4-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) 0.79 3.37 -32.14 3 4 1 46 260.361 2 ↓
Mid Mid (pH 6-8) 0.79 1.86 -9.54 2 4 0 44 259.353 2 ↓
Mid Mid (pH 6-8) 0.79 3.2 -56.01 3 4 1 49 260.361 2 ↓

Analogs

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Popular Name: N,N-dimethyl-1-[(2S)-1-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]pyrrolidin-2-yl]methanamine N,N-dimethyl-1-[(2S)-1-[(4S)-1,2…

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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) 1.72 6.54 -98.79 3 3 2 24 261.413 3 ↓
Hi High (pH 8-9.5) 1.72 4.96 -27.06 2 3 1 20 260.405 3 ↓
Mid Mid (pH 6-8) 1.72 5.71 -34.3 2 3 1 20 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-1-[(2R)-1-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]pyrrolidin-2-yl]methanamine N,N-dimethyl-1-[(2R)-1-[(4S)-1,2…

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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) 1.72 6.37 -101.33 3 3 2 24 261.413 3 ↓
Hi High (pH 8-9.5) 1.72 4.76 -30.35 2 3 1 20 260.405 3 ↓
Mid Mid (pH 6-8) 1.72 4.97 -34.77 2 3 1 20 260.405 3 ↓

Parameters Provided:

ring.id = 23561
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 23561 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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