UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2-furylmethyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide N-(2-furylmethyl)-2-[4-(2-hydrox…

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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) 0.54 1.01 -11.67 1 6 0 60 349.353 8 ↓
Mid Mid (pH 6-8) 0.54 3.36 -37.28 2 6 1 61 350.361 8 ↓

Analogs

37800665
37800665

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-(2-furylmethyl)-N-(2,2,2-trifluoroethyl)acetamide 2-[4-(2,2-difluoroethyl)piperazi…

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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) 1.74 4.7 -12.52 0 5 0 40 369.334 8 ↓
Lo Low (pH 4.5-6) 1.74 6.84 -39.82 1 5 1 41 370.342 8 ↓

Analogs

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Popular Name: N-(2-furylmethyl)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide N-(2-furylmethyl)-2-[4-(3,3,3-tr…

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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) 1.01 2.93 -17.8 1 6 0 66 333.31 6 ↓

Analogs

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Popular Name: 2-[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide 2-[(3R)-4-(2-methoxyethyl)-3-met…

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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) 0.78 6.22 -35.89 1 6 1 50 324.445 7 ↓
Mid Mid (pH 6-8) 0.78 4.03 -11.02 0 6 0 49 323.437 7 ↓

Analogs

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Popular Name: N-(2-furylmethyl)-2-[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]-N-methyl-acetamide N-(2-furylmethyl)-2-[(3R)-4-(2-m…

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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) 0.56 5.4 -36.99 1 6 1 50 310.418 7 ↓
Mid Mid (pH 6-8) 0.56 3.21 -13.32 0 6 0 49 309.41 7 ↓

Analogs

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Popular Name: N-(2-furylmethyl)-2-[(3S)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]-N-methyl-acetamide N-(2-furylmethyl)-2-[(3S)-4-(2-m…

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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) 0.56 5.06 -35.7 1 6 1 50 310.418 7 ↓
Mid Mid (pH 6-8) 0.56 2.81 -12.19 0 6 0 49 309.41 7 ↓

Analogs

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Popular Name: N-[(1S)-1-(2-furyl)ethyl]-2-[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]acetamide N-[(1S)-1-(2-furyl)ethyl]-2-[(3R…

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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) 1.37 4.13 -34.45 2 6 1 59 310.418 7 ↓
Mid Mid (pH 6-8) 1.37 1.95 -9.18 1 6 0 58 309.41 7 ↓

Analogs

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Popular Name: N-[(1S)-1-(2-furyl)ethyl]-2-[(3S)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]acetamide N-[(1S)-1-(2-furyl)ethyl]-2-[(3S…

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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) 1.37 3.8 -33.1 2 6 1 59 310.418 7 ↓
Mid Mid (pH 6-8) 1.37 1.55 -8.43 1 6 0 58 309.41 7 ↓

Analogs

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Popular Name: (2R)-N-[(1R)-1-(5-methyl-2-furyl)ethyl]-2-piperazin-1-yl-propanamide (2R)-N-[(1R)-1-(5-methyl-2-furyl…

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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 2.43 -41.27 3 5 1 62 266.365 4 ↓
Hi High (pH 8-9.5) 0.51 1.08 -7.19 2 5 0 58 265.357 4 ↓

Analogs

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Popular Name: (2R)-N-[(1S)-1-(5-methyl-2-furyl)ethyl]-2-piperazin-1-yl-propanamide (2R)-N-[(1S)-1-(5-methyl-2-furyl…

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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 2.43 -41.21 3 5 1 62 266.365 4 ↓
Hi High (pH 8-9.5) 0.51 1.08 -7.19 2 5 0 58 265.357 4 ↓

Analogs

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Popular Name: (2S)-N-[(1R)-1-(5-methyl-2-furyl)ethyl]-2-piperazin-1-yl-propanamide (2S)-N-[(1R)-1-(5-methyl-2-furyl…

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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 2.48 -41.26 3 5 1 62 266.365 4 ↓
Hi High (pH 8-9.5) 0.51 1.13 -7.25 2 5 0 58 265.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(5-methyl-2-furyl)ethyl]-2-piperazin-1-yl-propanamide (2S)-N-[(1S)-1-(5-methyl-2-furyl…

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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 2.48 -41.09 3 5 1 62 266.365 4 ↓
Hi High (pH 8-9.5) 0.51 1.13 -7.22 2 5 0 58 265.357 4 ↓

Analogs

47631071
47631071
36946268
36946268
35700325
35700325

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Popular Name: N-isopropyl-N-[(5-methyl-2-furyl)methyl]-2-piperazin-1-yl-acetamide N-isopropyl-N-[(5-methyl-2-furyl…

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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) 0.54 4.76 -42.26 2 5 1 53 280.392 5 ↓
Hi High (pH 8-9.5) 0.54 3.39 -8.75 1 5 0 49 279.384 5 ↓

Analogs

48559048
48559048
48610555
48610555
30213069
30213069

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Popular Name: N-[(5-bromo-2-furyl)methyl]-N-methyl-2-piperazin-1-yl-acetamide N-[(5-bromo-2-furyl)methyl]-N-me…

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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) 0.58 3.27 -41.72 2 5 1 53 317.207 4 ↓
Hi High (pH 8-9.5) 0.58 1.91 -7.48 1 5 0 49 316.199 4 ↓

Analogs

48391304
48391304
7792755
7792755
24541341
24541341

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Popular Name: N-(2-cyanoethyl)-N-(2-furylmethyl)-2-piperazin-1-yl-acetamide N-(2-cyanoethyl)-N-(2-furylmethy…

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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) -0.90 3.95 -48.15 2 6 1 77 277.348 6 ↓
Hi High (pH 8-9.5) -0.90 2.59 -13.67 1 6 0 73 276.34 6 ↓

Parameters Provided:

ring.id = 28738
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 = 28738 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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