UCSF
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Analogs

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Popular Name: 3-amino-N-ethyl-1-methyl-N-(4-pyridylmethyl)pyrazole-4-sulfonamide 3-amino-N-ethyl-1-methyl-N-(4-py…

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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) -0.28 2.32 -14.37 2 7 0 94 295.368 5 ↓
Lo Low (pH 4.5-6) -0.28 2.78 -42.75 3 7 1 95 296.376 5 ↓

Analogs

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Popular Name: 3-amino-N,1-diethyl-N-(4-pyridylmethyl)pyrazole-4-sulfonamide 3-amino-N,1-diethyl-N-(4-pyridyl…

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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) 0.10 2.9 -14.05 2 7 0 94 309.395 6 ↓
Lo Low (pH 4.5-6) 0.10 3.35 -44.87 3 7 1 95 310.403 6 ↓

Analogs

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Popular Name: 3-amino-N,1-dimethyl-N-[(1S)-1-(4-pyridyl)ethyl]pyrazole-4-sulfonamide 3-amino-N,1-dimethyl-N-[(1S)-1-(…

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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) -0.10 1.64 -12.98 2 7 0 94 295.368 4 ↓
Lo Low (pH 4.5-6) -0.10 2.1 -44.22 3 7 1 95 296.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N,1-dimethyl-N-[(1R)-1-(4-pyridyl)ethyl]pyrazole-4-sulfonamide 3-amino-N,1-dimethyl-N-[(1R)-1-(…

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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) -0.10 1.55 -14.71 2 7 0 94 295.368 4 ↓
Lo Low (pH 4.5-6) -0.10 2 -44.07 3 7 1 95 296.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1-ethyl-N-methyl-N-[(1S)-1-(4-pyridyl)ethyl]pyrazole-4-sulfonamide 3-amino-1-ethyl-N-methyl-N-[(1S)…

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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) 0.28 2.41 -14.41 2 7 0 94 309.395 5 ↓
Lo Low (pH 4.5-6) 0.28 2.87 -43.48 3 7 1 95 310.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1-ethyl-N-methyl-N-[(1R)-1-(4-pyridyl)ethyl]pyrazole-4-sulfonamide 3-amino-1-ethyl-N-methyl-N-[(1R)…

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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) 0.28 2.46 -12.43 2 7 0 94 309.395 5 ↓
Lo Low (pH 4.5-6) 0.28 2.92 -43.55 3 7 1 95 310.403 5 ↓

Analogs

37744737
37744737

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Popular Name: N-ethyl-N-(4-pyridylmethyl)-1H-pyrazole-4-sulfonamide N-ethyl-N-(4-pyridylmethyl)-1H-p…

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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) 0.05 1.89 -13.38 1 6 0 79 266.326 5 ↓
Lo Low (pH 4.5-6) 0.05 2.35 -40.86 2 6 1 80 267.334 5 ↓

Analogs

35207432
35207432

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Popular Name: N-ethyl-5-methyl-N-(4-pyridylmethyl)-1H-pyrazole-4-sulfonamide N-ethyl-5-methyl-N-(4-pyridylmet…

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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) 0.27 2.26 -14.42 1 6 0 79 280.353 5 ↓
Lo Low (pH 4.5-6) 0.27 2.74 -42.05 2 6 1 80 281.361 5 ↓

Analogs

37840877
37840877

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Popular Name: N-methyl-N-[(1S)-1-(4-pyridyl)ethyl]-1H-pyrazole-4-sulfonamide N-methyl-N-[(1S)-1-(4-pyridyl)et…

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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) 0.23 1.56 -11.95 1 6 0 79 266.326 4 ↓
Lo Low (pH 4.5-6) 0.23 2.01 -44.87 2 6 1 80 267.334 4 ↓

Analogs

37840876
37840876

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Popular Name: N-methyl-N-[(1R)-1-(4-pyridyl)ethyl]-1H-pyrazole-4-sulfonamide N-methyl-N-[(1R)-1-(4-pyridyl)et…

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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) 0.23 1.21 -14.17 1 6 0 79 266.326 4 ↓
Lo Low (pH 4.5-6) 0.23 1.67 -43.23 2 6 1 80 267.334 4 ↓

Analogs

35207432
35207432

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Popular Name: N,3,5-trimethyl-N-[(1S)-1-(4-pyridyl)ethyl]-1H-pyrazole-4-sulfonamide N,3,5-trimethyl-N-[(1S)-1-(4-pyr…

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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) 0.67 2.64 -13.16 1 6 0 79 294.38 4 ↓
Lo Low (pH 4.5-6) 0.67 3.09 -43.11 2 6 1 80 295.388 4 ↓

Analogs

35207432
35207432

Draw Identity 99% 90% 80% 70%

Popular Name: N,3,5-trimethyl-N-[(1R)-1-(4-pyridyl)ethyl]-1H-pyrazole-4-sulfonamide N,3,5-trimethyl-N-[(1R)-1-(4-pyr…

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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) 0.67 2.99 -10.78 1 6 0 79 294.38 4 ↓
Lo Low (pH 4.5-6) 0.67 3.44 -44.13 2 6 1 80 295.388 4 ↓

Analogs

35207432
35207432

Draw Identity 99% 90% 80% 70%

Popular Name: N,5-dimethyl-N-[(1S)-1-(4-pyridyl)ethyl]-1H-pyrazole-4-sulfonamide N,5-dimethyl-N-[(1S)-1-(4-pyridy…

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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) 0.45 1.57 -14.61 1 6 0 79 280.353 4 ↓
Lo Low (pH 4.5-6) 0.45 2.08 -43.25 2 6 1 80 281.361 4 ↓

Analogs

35207432
35207432

Draw Identity 99% 90% 80% 70%

Popular Name: N,5-dimethyl-N-[(1R)-1-(4-pyridyl)ethyl]-1H-pyrazole-4-sulfonamide N,5-dimethyl-N-[(1R)-1-(4-pyridy…

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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) 0.45 1.73 -11.23 1 6 0 79 280.353 4 ↓
Lo Low (pH 4.5-6) 0.45 2.3 -44.19 2 6 1 80 281.361 4 ↓

Parameters Provided:

ring.id = 6018
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 = 6018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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