UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45654285
45654285
45654287
45654287
45654289
45654289
45654291
45654291

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Popular Name: 1-methyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]piperidin-4-amine 1-methyl-N-[(4S)-2,6,6-trimethyl…

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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 7.73 -35.95 2 3 1 30 277.432 2 ↓
Lo Low (pH 4.5-6) 2.07 8.3 -102.03 3 3 2 34 278.44 2 ↓
Lo Low (pH 4.5-6) 2.07 5.91 -38.66 2 3 1 33 277.432 2 ↓

Analogs

45654285
45654285
45654287
45654287
45654289
45654289
45654291
45654291

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]piperidin-4-amine 1-methyl-N-[(4R)-2,6,6-trimethyl…

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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 7.95 -36.49 2 3 1 30 277.432 2 ↓
Lo Low (pH 4.5-6) 2.07 8.9 -107.2 3 3 2 34 278.44 2 ↓
Lo Low (pH 4.5-6) 2.07 6.52 -37.15 2 3 1 33 277.432 2 ↓

Analogs

45654285
45654285
45654287
45654287
45654289
45654289
45654291
45654291

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]piperidin-4-amine 1-ethyl-N-[(4R)-2,6,6-trimethyl-…

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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) 2.45 8.55 -35.84 2 3 1 30 291.459 3 ↓
Lo Low (pH 4.5-6) 2.45 9.54 -107.76 3 3 2 34 292.467 3 ↓
Lo Low (pH 4.5-6) 2.45 7.31 -37.1 2 3 1 33 291.459 3 ↓

Analogs

45654285
45654285
45654287
45654287
45654289
45654289
45654291
45654291

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]piperidin-4-amine 1-ethyl-N-[(4S)-2,6,6-trimethyl-…

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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) 2.45 8.38 -36.35 2 3 1 30 291.459 3 ↓
Lo Low (pH 4.5-6) 2.45 8.94 -102.09 3 3 2 34 292.467 3 ↓
Lo Low (pH 4.5-6) 2.45 6.7 -38.63 2 3 1 33 291.459 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.41 6.31 -48.69 2 5 1 59 293.387 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.41 6.91 -47.41 2 5 1 59 293.387 4 ↓

Analogs

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Popular Name: 1-prop-2-ynyl-N-[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]piperidin-4-amine 1-prop-2-ynyl-N-[(4R)-4,5,6,7-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) 1.12 6.1 -39.27 2 3 1 33 259.373 3 ↓

Analogs

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Popular Name: 1-prop-2-ynyl-N-[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]piperidin-4-amine 1-prop-2-ynyl-N-[(4S)-4,5,6,7-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) 1.12 6.1 -39.26 2 3 1 33 259.373 3 ↓

Analogs

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Popular Name: 1-(3-methylbut-2-enyl)-N-[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]piperidin-4-amine 1-(3-methylbut-2-enyl)-N-[(4R)-4…

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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) 2.64 8.82 -36.09 2 3 1 30 289.443 4 ↓
Lo Low (pH 4.5-6) 2.64 9.85 -108.35 3 3 2 34 290.451 4 ↓
Lo Low (pH 4.5-6) 2.64 7.57 -37.35 2 3 1 33 289.443 4 ↓

Analogs

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Popular Name: 1-(3-methylbut-2-enyl)-N-[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]piperidin-4-amine 1-(3-methylbut-2-enyl)-N-[(4S)-4…

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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) 2.64 8.64 -36.44 2 3 1 30 289.443 4 ↓
Lo Low (pH 4.5-6) 2.64 9.22 -102.04 3 3 2 34 290.451 4 ↓
Lo Low (pH 4.5-6) 2.64 6.95 -38.51 2 3 1 33 289.443 4 ↓

Analogs

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Popular Name: 4-[[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]piperidine-1-carboxamide 4-[[(4R)-4,5,6,7-tetrahydrobenzo…

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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) 0.24 3.62 -49.26 4 5 1 76 264.349 2 ↓

Analogs

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Popular Name: 4-[[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]piperidine-1-carboxamide 4-[[(4S)-4,5,6,7-tetrahydrobenzo…

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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) 0.24 3 -51.49 4 5 1 76 264.349 2 ↓

Analogs

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Popular Name: N-[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-[(4R)-4,5,6,7-tetrahydrobenzof…

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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) 1.89 6.15 -40.93 2 3 1 33 303.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-[(4S)-4,5,6,7-tetrahydrobenzof…

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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) 1.89 6.14 -40.87 2 3 1 33 303.348 4 ↓

Parameters Provided:

ring.id = 151020
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 = 151020 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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