UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4328168
4328168
4327949
4327949

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Popular Name: 6-isopropylsulfanyl-3-(4-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazine 6-isopropylsulfanyl-3-(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) 2.54 7.92 -11.07 0 5 0 56 271.349 3 ↓

Analogs

4328154
4328154
4328156
4328156

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Popular Name: methyl methyl

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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) 2.53 8.52 -14.25 0 7 0 82 329.385 6 ↓

Analogs

4328154
4328154
4328156
4328156

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Popular Name: methyl methyl

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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) 2.53 8.56 -14.42 0 7 0 82 329.385 6 ↓

Analogs

4328161
4328161
4328159
4328159

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Popular Name: (2S)-2-[[3-(4-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]propanoic (2S)-2-[[3-(4-pyridyl)-[1,2,4]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) 1.41 7.87 -45.4 0 7 -1 96 300.323 4 ↓

Analogs

4328161
4328161
4328159
4328159

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[3-(4-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]propanoic (2R)-2-[[3-(4-pyridyl)-[1,2,4]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) 1.41 7.7 -44.95 0 7 -1 96 300.323 4 ↓

Analogs

4328161
4328161
4328159
4328159

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[3-(4-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]butanoic (2S)-2-[[3-(4-pyridyl)-[1,2,4]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) 1.92 8.11 -41.42 0 7 -1 96 314.35 5 ↓

Analogs

4328161
4328161
4328159
4328159

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[3-(4-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]butanoic (2R)-2-[[3-(4-pyridyl)-[1,2,4]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) 1.92 8.48 -51.03 0 7 -1 96 314.35 5 ↓

Analogs

4164875
4164875
4164872
4164872

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Popular Name: (2S)-2-[[3-(4-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]hexanoic (2S)-2-[[3-(4-pyridyl)-[1,2,4]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) 2.98 9.66 -41.28 0 7 -1 96 342.404 7 ↓

Analogs

4164875
4164875
4164872
4164872

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[3-(4-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]hexanoic (2R)-2-[[3-(4-pyridyl)-[1,2,4]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) 2.98 10.03 -50.91 0 7 -1 96 342.404 7 ↓

Analogs

4327956
4327956
4165136
4165136

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Popular Name: (2S)-N,N-dimethyl-3-oxo-2-[[3-(4-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]butanamide (2S)-N,N-dimethyl-3-oxo-2-[[3-(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) 0.25 7 -14.89 0 8 0 93 356.411 5 ↓
Mid Mid (pH 6-8) 1.00 6 -43.15 0 8 -1 99 355.403 4 ↓

Analogs

4327956
4327956
4165136
4165136

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-3-oxo-2-[[3-(4-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]butanamide (2R)-N,N-dimethyl-3-oxo-2-[[3-(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) 0.25 6.94 -14.54 0 8 0 93 356.411 5 ↓

Analogs

4077124
4077124

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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) 1.17 9.69 -22.18 0 8 0 99 357.395 8 ↓

Parameters Provided:

ring.id = 99768
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 = 99768 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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