UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(2-fluorophenyl)-3-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propan-2-one 1-(2-fluorophenyl)-3-[methyl-[[(…

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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) 1.81 8.46 -40.11 1 3 1 31 266.336 6 ↓
Mid Mid (pH 6-8) 1.81 6.18 -11.28 0 3 0 30 265.328 6 ↓

Analogs

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Popular Name: 1-(2-fluorophenyl)-3-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propan-2-one 1-(2-fluorophenyl)-3-[methyl-[[(…

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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) 1.81 8.47 -38.98 1 3 1 31 266.336 6 ↓
Mid Mid (pH 6-8) 1.81 6.13 -10.69 0 3 0 30 265.328 6 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propan-2-one 1-(4-fluorophenyl)-3-[methyl-[[(…

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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) 1.85 8.46 -45.17 1 3 1 31 266.336 6 ↓
Mid Mid (pH 6-8) 1.85 6.12 -11.21 0 3 0 30 265.328 6 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propan-2-one 1-(4-fluorophenyl)-3-[methyl-[[(…

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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) 1.85 8.5 -43.94 1 3 1 31 266.336 6 ↓
Mid Mid (pH 6-8) 1.85 6.17 -11.26 0 3 0 30 265.328 6 ↓

Analogs

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Popular Name: 1-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-3-phenyl-propan-2-one 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) 2.07 9.12 -39.44 1 3 1 31 262.373 7 ↓
Hi High (pH 8-9.5) 2.07 7.07 -9.52 0 3 0 30 261.365 7 ↓

Analogs

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Popular Name: 1-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-3-phenyl-propan-2-one 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) 2.07 8.81 -39.45 1 3 1 31 262.373 7 ↓
Hi High (pH 8-9.5) 2.07 6.97 -10.3 0 3 0 30 261.365 7 ↓

Analogs

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Popular Name: 1-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-3-(2-fluorophenyl)propan-2-one 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) 2.18 9.15 -39.41 1 3 1 31 280.363 7 ↓
Hi High (pH 8-9.5) 2.18 7.11 -10.23 0 3 0 30 279.355 7 ↓

Analogs

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Popular Name: 1-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-3-(2-fluorophenyl)propan-2-one 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) 2.18 8.84 -38.88 1 3 1 31 280.363 7 ↓
Hi High (pH 8-9.5) 2.18 7 -10.96 0 3 0 30 279.355 7 ↓

Analogs

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Popular Name: 1-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-3-(4-fluorophenyl)propan-2-one 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) 2.23 9.19 -43.15 1 3 1 31 280.363 7 ↓
Hi High (pH 8-9.5) 2.23 7.14 -10.68 0 3 0 30 279.355 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-3-(4-fluorophenyl)propan-2-one 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) 2.23 8.88 -43.2 1 3 1 31 280.363 7 ↓
Hi High (pH 8-9.5) 2.23 7.03 -11.37 0 3 0 30 279.355 7 ↓

Analogs

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Popular Name: 1-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-3-phenyl-propan-2-one 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) 1.69 8.4 -41.35 1 3 1 31 248.346 6 ↓
Mid Mid (pH 6-8) 1.69 6.05 -10.09 0 3 0 30 247.338 6 ↓

Analogs

37338478
37338478
37338480
37338480

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Popular Name: 1-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-3-phenyl-propan-2-one 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) 1.69 8.43 -40.25 1 3 1 31 248.346 6 ↓
Mid Mid (pH 6-8) 1.69 6.1 -10.13 0 3 0 30 247.338 6 ↓

Parameters Provided:

ring.id = 541660
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 = 541660 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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