UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-[[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]-2,3-dihydrobenzofuran-6-ol (3S)-3-[[(1S)-2-(4-fluorophenyl)…

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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) 3.34 4.58 -6.74 2 3 0 41 287.334 4 ↓
Mid Mid (pH 6-8) 3.34 5.63 -48.21 3 3 1 46 288.342 4 ↓

Analogs

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Popular Name: (3S)-3-[[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]-2,3-dihydrobenzofuran-6-ol (3S)-3-[[(1R)-2-(4-fluorophenyl)…

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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) 3.34 4.87 -7.96 2 3 0 41 287.334 4 ↓
Mid Mid (pH 6-8) 3.34 5.7 -47.38 3 3 1 46 288.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]-2,3-dihydrobenzofuran-6-ol (3R)-3-[[(1S)-2-(4-fluorophenyl)…

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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) 3.34 4.74 -7.29 2 3 0 41 287.334 4 ↓
Mid Mid (pH 6-8) 3.34 5.7 -47.15 3 3 1 46 288.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]-2,3-dihydrobenzofuran-6-ol (3R)-3-[[(1R)-2-(4-fluorophenyl)…

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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) 3.34 4.74 -6.93 2 3 0 41 287.334 4 ↓
Mid Mid (pH 6-8) 3.34 5.63 -48.7 3 3 1 46 288.342 4 ↓

Analogs

21814449
21814449
21814450
21814450
21814451
21814451
36746928
36746928
36746929
36746929

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Popular Name: (3R)-3-[2-(4-chlorophenyl)ethylamino]-2,3-dihydrobenzofuran-6-ol (3R)-3-[2-(4-chlorophenyl)ethyla…

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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) 3.53 4.36 -7.97 2 3 0 41 289.762 4 ↓
Mid Mid (pH 6-8) 3.53 5.67 -51.73 3 3 1 46 290.77 4 ↓

Analogs

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Popular Name: (3S)-3-[2-(4-chlorophenyl)ethylamino]-2,3-dihydrobenzofuran-6-ol (3S)-3-[2-(4-chlorophenyl)ethyla…

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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) 3.53 4.39 -8.2 2 3 0 41 289.762 4 ↓
Mid Mid (pH 6-8) 3.53 5.69 -51.67 3 3 1 46 290.77 4 ↓

Analogs

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Popular Name: (2S)-1-[[(3S)-2,3-dihydrobenzofuran-3-yl]amino]-2-phenyl-propan-2-ol (2S)-1-[[(3S)-2,3-dihydrobenzofu…

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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) 2.95 4.43 -5.97 2 3 0 41 269.344 4 ↓
Lo Low (pH 4.5-6) 2.95 5.34 -43.47 3 3 1 46 270.352 4 ↓

Analogs

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Popular Name: (2R)-1-[[(3S)-2,3-dihydrobenzofuran-3-yl]amino]-2-phenyl-propan-2-ol (2R)-1-[[(3S)-2,3-dihydrobenzofu…

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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) 2.95 4.12 -6.36 2 3 0 41 269.344 4 ↓
Lo Low (pH 4.5-6) 2.95 5.33 -44.27 3 3 1 46 270.352 4 ↓

Analogs

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Popular Name: (2S)-1-[[(3R)-2,3-dihydrobenzofuran-3-yl]amino]-2-phenyl-propan-2-ol (2S)-1-[[(3R)-2,3-dihydrobenzofu…

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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) 2.95 4.45 -5.79 2 3 0 41 269.344 4 ↓
Lo Low (pH 4.5-6) 2.95 5.34 -44.25 3 3 1 46 270.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(3R)-2,3-dihydrobenzofuran-3-yl]amino]-2-phenyl-propan-2-ol (2R)-1-[[(3R)-2,3-dihydrobenzofu…

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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) 2.95 4.13 -5.98 2 3 0 41 269.344 4 ↓
Lo Low (pH 4.5-6) 2.95 5.36 -43.59 3 3 1 46 270.352 4 ↓

Parameters Provided:

ring.id = 18086
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 = 18086 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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