UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11999369
11999369
11999405
11999405
11999408
11999408
12198248
12198248
12198253
12198253

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Popular Name: N-[(2R)-2-dimethylamino-2-phenyl-ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2R)-2-dimethylamino-2-phenyl…

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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) 2.51 -3.98 -45.58 2 6 1 69 349.432 6 ↓

Analogs

11999405
11999405
11999408
11999408
12198248
12198248
12198253
12198253
11999366
11999366

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Popular Name: N-[(2S)-2-dimethylamino-2-phenyl-ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2S)-2-dimethylamino-2-phenyl…

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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) 2.51 -3.7 -48.28 2 6 1 69 349.432 6 ↓

Analogs

11999392
11999392

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Popular Name: N-[(2S)-2-dimethylamino-2-(4-methoxyphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2S)-2-dimethylamino-2-(4-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) 2.57 -3.68 -51.64 2 7 1 78 379.458 7 ↓

Analogs

11999389
11999389

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Popular Name: N-[(2R)-2-dimethylamino-2-(4-methoxyphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2R)-2-dimethylamino-2-(4-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) 2.57 -3.41 -48.49 2 7 1 78 379.458 7 ↓

Analogs

11999395
11999395

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Popular Name: N-[(2R)-2-diethylamino-2-(4-methoxyphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2R)-2-diethylamino-2-(4-meth…

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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) 3.32 -2.83 -47.27 2 7 1 78 407.512 9 ↓

Analogs

11999394
11999394

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Popular Name: N-[(2S)-2-diethylamino-2-(4-methoxyphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2S)-2-diethylamino-2-(4-meth…

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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) 3.32 -3.58 -45.32 2 7 1 78 407.512 9 ↓

Analogs

11999399
11999399

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Popular Name: N-[(2R)-2-(4-chlorophenyl)-2-dimethylamino-ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2R)-2-(4-chlorophenyl)-2-dim…

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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) 3.19 -3.58 -49.73 2 6 1 69 383.877 6 ↓

Analogs

11999398
11999398

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Popular Name: N-[(2S)-2-(4-chlorophenyl)-2-dimethylamino-ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2S)-2-(4-chlorophenyl)-2-dim…

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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) 3.19 -4.04 -52.21 2 6 1 69 383.877 6 ↓

Analogs

11999403
11999403
12196581
12196581
12196589
12196589
12196629
12196629
12196636
12196636

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Popular Name: N-[(2S)-2-(3,4-dimethoxyphenyl)-2-dimethylamino-ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2S)-2-(3,4-dimethoxyphenyl)-…

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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) 2.15 -3.59 -54 2 8 1 88 409.484 8 ↓

Analogs

12196581
12196581
12196589
12196589
12196629
12196629
12196636
12196636
11999401
11999401

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Popular Name: N-[(2R)-2-(3,4-dimethoxyphenyl)-2-dimethylamino-ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2R)-2-(3,4-dimethoxyphenyl)-…

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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) 2.15 -3.63 -53.34 2 8 1 88 409.484 8 ↓

Analogs

11999408
11999408
12198248
12198248
12198253
12198253
11999366
11999366
11999369
11999369

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Popular Name: N-[(2S)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2S)-2-dimethylamino-2-(4-eth…

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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) 3.42 -3.34 -47.71 2 6 1 69 377.486 7 ↓

Analogs

12198248
12198248
12198253
12198253
11999366
11999366
11999369
11999369
11999405
11999405

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2R)-2-dimethylamino-2-(4-eth…

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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) 3.42 -2.97 -45.49 2 6 1 69 377.486 7 ↓

Analogs

11999499
11999499

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Popular Name: N-[(2S)-2-dimethylamino-2-(4-ethoxyphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2S)-2-dimethylamino-2-(4-eth…

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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) 2.94 -3.87 -49.95 2 7 1 78 393.485 8 ↓

Analogs

11999497
11999497

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Popular Name: N-[(2R)-2-dimethylamino-2-(4-ethoxyphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide N-[(2R)-2-dimethylamino-2-(4-eth…

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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) 2.94 -3.42 -48.51 2 7 1 78 393.485 8 ↓

Parameters Provided:

ring.id = 54724
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 = 54724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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