UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8903442
8903442

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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) 2.22 4.31 -13.12 0 10 0 118 425.323 8 ↓

Analogs

5056653
5056653
5056598
5056598
5056607
5056607

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Popular Name: 6-(2-diethylaminoethyl)-3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one 6-(2-diethylaminoethyl)-3-(3-flu…

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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) 2.62 9.67 -59.43 1 7 1 70 331.375 6 ↓
Hi High (pH 8-9.5) 2.62 7.54 -20.01 0 7 0 69 330.367 6 ↓

Analogs

9517802
9517802
4341827
4341827
9517803
9517803

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Popular Name: 6-(2-diethylaminoethyl)-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one 6-(2-diethylaminoethyl)-3-[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) 3.23 9.43 -57.03 1 8 1 79 397.381 8 ↓
Hi High (pH 8-9.5) 3.23 7.31 -16.54 0 8 0 78 396.373 8 ↓

Analogs

5056608
5056608
5032697
5032697

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Popular Name: 6-allyl-3-(2,4-difluorophenyl)triazolo[4,5-d]pyrimidin-7-one 6-allyl-3-(2,4-difluorophenyl)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) 2.60 7.91 -21.35 0 6 0 66 289.245 3 ↓

Analogs

5056609
5056609
4176231
4176231

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Popular Name: 3-(2,4-difluorophenyl)-6-prop-2-ynyl-triazolo[4,5-d]pyrimidin-7-one 3-(2,4-difluorophenyl)-6-prop-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
Ref Reference (pH 7) 2.11 7.87 -21.58 0 6 0 66 287.229 2 ↓

Analogs

5032710
5032710
4076591
4076591

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Popular Name: 6-(2-diethylaminoethyl)-3-(2,4-difluorophenyl)triazolo[4,5-d]pyrimidin-7-one 6-(2-diethylaminoethyl)-3-(2,4-d…

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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) 2.73 9.99 -61.68 1 7 1 70 349.365 6 ↓
Hi High (pH 8-9.5) 2.73 7.85 -20.96 0 7 0 69 348.357 6 ↓

Analogs

4341801
4341801
4176231
4176231

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Popular Name: 2-[3-(2,4-difluorophenyl)-7-oxo-triazolo[4,5-d]pyrimidin-6-yl]acetonitrile 2-[3-(2,4-difluorophenyl)-7-oxo-…

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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) 1.74 7.39 -23.77 0 7 0 89 288.217 2 ↓

Analogs

4341806
4341806
4176231
4176231

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Popular Name: 6-acetonyl-3-(2,4-difluorophenyl)triazolo[4,5-d]pyrimidin-7-one 6-acetonyl-3-(2,4-difluorophenyl…

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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) 1.50 7.53 -27.26 0 7 0 83 305.244 3 ↓

Analogs

4341860
4341860
5056887
5056887
5057218
5057218

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Popular Name: 6-(2-diethylaminoethyl)-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one 6-(2-diethylaminoethyl)-3-(3,4-d…

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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) 3.30 10.82 -56.88 1 7 1 70 341.439 6 ↓
Hi High (pH 8-9.5) 3.30 8.71 -17.88 0 7 0 69 340.431 6 ↓

Analogs

5057000
5057000

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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) 1.89 11.06 -35.12 0 9 0 109 369.381 7 ↓

Analogs

5057000
5057000
5057402
5057402

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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) 2.12 10.95 -35.23 0 9 0 109 389.799 7 ↓

Analogs

4341885
4341885
9517844
9517844

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Popular Name: 6-(2-diethylaminoethyl)-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one 6-(2-diethylaminoethyl)-3-(3,4-d…

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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) 2.12 8.84 -60.05 1 9 1 89 373.437 8 ↓
Hi High (pH 8-9.5) 2.12 6.72 -19.8 0 9 0 87 372.429 8 ↓

Parameters Provided:

ring.id = 81787
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 = 81787 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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