UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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 6.02 -9.33 1 6 0 62 303.362 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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 6.04 -9.36 1 6 0 62 303.362 4 ↓

Analogs

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Popular Name: (3aS)-N-(3-methoxypropyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c]quinoxaline-5-carboxamide (3aS)-N-(3-methoxypropyl)-2,3,3a…

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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) 2.25 4.82 -11.64 1 5 0 45 289.379 4 ↓

Analogs

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Popular Name: (3aR)-N-(3-methoxypropyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c]quinoxaline-5-carboxamide (3aR)-N-(3-methoxypropyl)-2,3,3a…

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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) 2.25 4.84 -11.64 1 5 0 45 289.379 4 ↓

Analogs

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Popular Name: [7-(trifluoromethyl)-2,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxalin-5(1H)-yl][3-(trifluoromethyl)phenyl]methanone [7-(trifluoromethyl)-2,3,3a,4-te…

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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) 5.12 3.05 -13.81 0 3 0 23 414.349 3 ↓

Analogs

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Popular Name: [7-(trifluoromethyl)-2,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxalin-5(1H)-yl][3-(trifluoromethyl)phenyl]methanone [7-(trifluoromethyl)-2,3,3a,4-te…

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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) 5.12 3.25 -13.44 0 3 0 23 414.349 3 ↓

Analogs

4050349
4050349

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Popular Name: 5-(methylsulfonyl)-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline 5-(methylsulfonyl)-7-(trifluorom…

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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) 2.59 -2.45 -10.38 0 4 0 40 320.336 2 ↓

Analogs

4050352
4050352

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Popular Name: methyl 4-{[7-(trifluoromethyl)-2,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxalin-5(1H)-yl]sulfonyl}phenyl ether methyl 4-{[7-(trifluoromethyl)-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

Analogs

4050358
4050358

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Popular Name: 5-(3-methoxybenzyl)-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline 5-(3-methoxybenzyl)-7-(trifluoro…

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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) 4.65 -0.06 -5.1 0 3 0 15 362.395 4 ↓

Analogs

4050365
4050365

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Popular Name: 5-(benzylsulfonyl)-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline 5-(benzylsulfonyl)-7-(trifluorom…

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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) 4.19 -2.31 -11.39 0 4 0 40 396.434 4 ↓

Analogs

4050370
4050370

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Popular Name: 5-[(4-fluorophenyl)sulfonyl]-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline 5-[(4-fluorophenyl)sulfonyl]-7-(…

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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

Analogs

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Popular Name: 8-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline 8-(trifluoromethyl)-1,2,3,3a,4,5…

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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) 2.97 5.88 -4.87 1 2 0 15 242.244 1 ↓

Analogs

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Popular Name: 8-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline 8-(trifluoromethyl)-1,2,3,3a,4,5…

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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) 2.97 5.82 -4.96 1 2 0 15 242.244 1 ↓

Analogs

4050380
4050380

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Popular Name: methyl 4-{[8-(trifluoromethyl)-2,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxalin-5(1H)-yl]sulfonyl}phenyl ether methyl 4-{[8-(trifluoromethyl)-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

Analogs

4050387
4050387

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Popular Name: 5-(methylsulfonyl)-8-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline 5-(methylsulfonyl)-8-(trifluorom…

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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) 2.59 -2.52 -10.32 0 4 0 40 320.336 2 ↓

Parameters Provided:

ring.id = 89895
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 = 89895 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89895&filter.purchasability=annotated

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