UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

10506778
10506778
13022151
13022151
29368444
29368444
29695968
29695968

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Popular Name: N-(2-ethylhexyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pipe N-(2-ethylhexyl)-1-[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) 4.55 0.68 -17.81 1 7 0 75 426.487 9 ↓

Analogs

13022151
13022151
29368444
29368444
29695968
29695968
10506773
10506773

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Popular Name: N-(2-ethylhexyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pipe N-(2-ethylhexyl)-1-[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) 4.55 0.7 -17.7 1 7 0 75 426.487 9 ↓

Analogs

22461428
22461428
22461434
22461434
71873806
71873806
71873807
71873807

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Popular Name: N-(1-ethylpropyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pip N-(1-ethylpropyl)-1-[7-(trifluor…

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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) 3.11 0.36 -17.26 1 7 0 75 384.406 6 ↓

Analogs

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Popular Name: (3R)-N-isopentyl-1-([1,2,4]triazolo[3,4-f]pyridazin-6-yl)piperidine-3-carboxamide (3R)-N-isopentyl-1-([1,2,4]triaz…

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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) 2.01 7.4 -20.32 1 7 0 75 316.409 5 ↓

Analogs

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Popular Name: (3S)-N-isopentyl-1-([1,2,4]triazolo[3,4-f]pyridazin-6-yl)piperidine-3-carboxamide (3S)-N-isopentyl-1-([1,2,4]triaz…

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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) 2.01 7.02 -16.58 1 7 0 75 316.409 5 ↓

Analogs

21636724
21636724
15678699
15678699
15678854
15678854
15678856
15678856

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Popular Name: 3-[6-(1-piperidyl)-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]-N-propyl-propanamide 3-[6-(1-piperidyl)-[1,2,4]triazo…

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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) 1.93 6.73 -15.26 1 7 0 75 316.409 6 ↓

Analogs

32093664
32093664
32071408
32071408

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Popular Name: N-[2-[6-(1-piperidyl)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]methanesulfonamide N-[2-[6-(1-piperidyl)-[1,2,4]tri…

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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) 0.83 4.22 -19.26 1 8 0 92 324.41 5 ↓

Analogs

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Popular Name: N-[2-[6-(1-piperidyl)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]ethanesulfonamide N-[2-[6-(1-piperidyl)-[1,2,4]tri…

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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) 1.21 5.09 -18.69 1 8 0 92 338.437 6 ↓

Analogs

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Popular Name: N-ethoxy-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]piperidine-4-carboxamide N-ethoxy-1-[3-(trifluoromethyl)-…

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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) 1.70 6.55 -21.9 1 8 0 85 358.324 5 ↓

Analogs

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Popular Name: N-methoxy-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]piperidine-4-carboxamide N-methoxy-1-[3-(trifluoromethyl)…

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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) 1.32 5.6 -24.08 1 8 0 85 344.297 4 ↓

Analogs

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Popular Name: [(3R)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]-3-piperidyl]methanol [(3R)-1-[3-(trifluoromethyl)-[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) 1.62 3.75 -13.13 1 6 0 67 301.272 3 ↓

Analogs

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Popular Name: [(3S)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]-3-piperidyl]methanol [(3S)-1-[3-(trifluoromethyl)-[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) 1.62 3.75 -13.13 1 6 0 67 301.272 3 ↓

Analogs

31769716
31769716

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Popular Name: N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]piperidine-4-carboxamide N-methyl-1-[3-(trifluoromethyl)-…

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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) 1.36 4.63 -18.7 1 7 0 75 328.298 3 ↓

Analogs

30772808
30772808

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Popular Name: N-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]-4-piperidyl]methanesulfonamide N-[1-[3-(trifluoromethyl)-[1,2,4…

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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) 1.03 2.4 -22.54 1 8 0 92 364.353 4 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.80 10.11 -22.94 1 10 0 105 485.511 9 ↓

Analogs

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Popular Name: (3S)-1-(3-ethyl-[1,2,4]triazolo[3,4-f]pyridazin-6-yl)piperidine-3-carboxamide (3S)-1-(3-ethyl-[1,2,4]triazolo[…

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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) 0.65 4.68 -18.95 2 7 0 89 274.328 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-ethyl-[1,2,4]triazolo[3,4-f]pyridazin-6-yl)piperidine-3-carboxamide (3R)-1-(3-ethyl-[1,2,4]triazolo[…

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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) 0.65 4.68 -15.11 2 7 0 89 274.328 3 ↓

Parameters Provided:

ring.id = 9364
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 = 9364 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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