UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-fluoro-4-[[2-[(2S)-tetrahydrofuran-2-yl]ethylamino]methyl]aniline 2-fluoro-4-[[2-[(2S)-tetrahydrof…

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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) 1.35 4.34 -41.05 4 3 1 52 239.314 5 ↓

Analogs

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Popular Name: 2-fluoro-4-[[2-[(2R)-tetrahydrofuran-2-yl]ethylamino]methyl]aniline 2-fluoro-4-[[2-[(2R)-tetrahydrof…

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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) 1.35 4.33 -41.84 4 3 1 52 239.314 5 ↓

Analogs

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Popular Name: (3R)-3-phenyl-3-[2-[(2S)-tetrahydrofuran-2-yl]ethylamino]propanenitrile (3R)-3-phenyl-3-[2-[(2S)-tetrahy…

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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) 0.51 7.36 -44.72 2 3 1 50 245.346 6 ↓
Mid Mid (pH 6-8) 0.51 6.12 -8.04 1 3 0 45 244.338 6 ↓

Analogs

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Popular Name: (3S)-3-phenyl-3-[2-[(2S)-tetrahydrofuran-2-yl]ethylamino]propanenitrile (3S)-3-phenyl-3-[2-[(2S)-tetrahy…

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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) 0.51 7.36 -44.28 2 3 1 50 245.346 6 ↓
Mid Mid (pH 6-8) 0.51 6.1 -6.91 1 3 0 45 244.338 6 ↓

Analogs

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Popular Name: (3R)-3-phenyl-3-[2-[(2R)-tetrahydrofuran-2-yl]ethylamino]propanenitrile (3R)-3-phenyl-3-[2-[(2R)-tetrahy…

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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) 0.51 7.35 -44.84 2 3 1 50 245.346 6 ↓
Mid Mid (pH 6-8) 0.51 6.11 -7.97 1 3 0 45 244.338 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-phenyl-3-[2-[(2R)-tetrahydrofuran-2-yl]ethylamino]propanenitrile (3S)-3-phenyl-3-[2-[(2R)-tetrahy…

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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) 0.51 7.35 -44.84 2 3 1 50 245.346 6 ↓
Mid Mid (pH 6-8) 0.51 6.09 -8.04 1 3 0 45 244.338 6 ↓

Analogs

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Popular Name: N-[(5-bromo-2-prop-2-ynoxy-phenyl)methyl]-2-[(2S)-tetrahydrofuran-2-yl]ethanamine N-[(5-bromo-2-prop-2-ynoxy-pheny…

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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) 2.73 7.82 -37.39 2 3 1 35 339.253 7 ↓

Analogs

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Popular Name: N-[(5-bromo-2-prop-2-ynoxy-phenyl)methyl]-2-[(2R)-tetrahydrofuran-2-yl]ethanamine N-[(5-bromo-2-prop-2-ynoxy-pheny…

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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) 2.73 7.82 -37.06 2 3 1 35 339.253 7 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dibromophenyl)-N-[2-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1S)-1-(2,4-dibromophenyl)-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) 3.88 8.12 -41.71 2 2 1 26 378.128 5 ↓
Hi High (pH 8-9.5) 3.88 6.99 -2.77 1 2 0 21 377.12 5 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dibromophenyl)-N-[2-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1R)-1-(2,4-dibromophenyl)-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) 3.88 8.12 -40.99 2 2 1 26 378.128 5 ↓
Hi High (pH 8-9.5) 3.88 7.12 -2.78 1 2 0 21 377.12 5 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dibromophenyl)-N-[2-[(2R)-tetrahydrofuran-2-yl]ethyl]ethanamine (1S)-1-(2,4-dibromophenyl)-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) 3.88 8.12 -41.54 2 2 1 26 378.128 5 ↓
Hi High (pH 8-9.5) 3.88 6.98 -3.08 1 2 0 21 377.12 5 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dibromophenyl)-N-[2-[(2R)-tetrahydrofuran-2-yl]ethyl]ethanamine (1R)-1-(2,4-dibromophenyl)-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) 3.88 8.11 -41.88 2 2 1 26 378.128 5 ↓
Hi High (pH 8-9.5) 3.88 7.12 -3.72 1 2 0 21 377.12 5 ↓

Analogs

42254603
42254603
47888960
47888960
47888963
47888963
37988790
37988790
37988791
37988791

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Popular Name: N-[(2,5-dimethylphenyl)methyl]-2-[(2S)-tetrahydrofuran-2-yl]ethanamine N-[(2,5-dimethylphenyl)methyl]-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) 2.60 7.59 -38.09 2 2 1 26 234.363 5 ↓

Analogs

47888960
47888960
47888963
47888963
42254599
42254599
37988790
37988790
37988791
37988791

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Popular Name: N-[(2,5-dimethylphenyl)methyl]-2-[(2R)-tetrahydrofuran-2-yl]ethanamine N-[(2,5-dimethylphenyl)methyl]-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) 2.60 7.58 -38.56 2 2 1 26 234.363 5 ↓

Parameters Provided:

ring.id = 295368
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 = 295368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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