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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-3-chloro-N-(2-methoxyethyl)-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5 (5S,7R)-3-chloro-N-(2-methoxyeth…

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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) 2.92 4.74 -11.52 2 6 0 68 408.833 6 ↓
Mid Mid (pH 6-8) 3.09 5.15 -32.31 3 6 1 73 409.841 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-3-chloro-N-(2-methoxyethyl)-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5 (5R,7R)-3-chloro-N-(2-methoxyeth…

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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) 2.92 4.28 -13.4 2 6 0 68 408.833 6 ↓
Mid Mid (pH 6-8) 3.09 4.86 -30.8 3 6 1 73 409.841 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-3-chloro-N-(2-methoxyethyl)-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5 (5S,7S)-3-chloro-N-(2-methoxyeth…

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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) 2.92 4.28 -13.31 2 6 0 68 408.833 6 ↓
Mid Mid (pH 6-8) 3.09 4.86 -30.83 3 6 1 73 409.841 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-3-chloro-N-(2-methoxyethyl)-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5 (5R,7S)-3-chloro-N-(2-methoxyeth…

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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) 2.92 4.74 -11.88 2 6 0 68 408.833 6 ↓
Mid Mid (pH 6-8) 3.09 5.15 -32.54 3 6 1 73 409.841 6 ↓

Analogs

2783607
2783607
2783608
2783608
2783609
2783609

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-2-methyl-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (5S,7R)-2-methyl-5-(2-thienyl)-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
Ref Reference (pH 7) 3.12 6.77 -7.75 1 3 0 30 287.31 2 ↓

Analogs

2783608
2783608
2783609
2783609
2783606
2783606

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-2-methyl-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (5R,7R)-2-methyl-5-(2-thienyl)-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
Ref Reference (pH 7) 3.12 6.32 -9.79 1 3 0 30 287.31 2 ↓

Analogs

2783609
2783609
2783606
2783606
2783607
2783607

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-2-methyl-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (5S,7S)-2-methyl-5-(2-thienyl)-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
Ref Reference (pH 7) 3.12 6.32 -9.82 1 3 0 30 287.31 2 ↓

Analogs

2783606
2783606
2783607
2783607
2783608
2783608

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-2-methyl-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (5R,7S)-2-methyl-5-(2-thienyl)-7…

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Activity (Go SEA)

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) 3.12 6.77 -7.77 1 3 0 30 287.31 2 ↓

Parameters Provided:

ring.id = 231445
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 = 231445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=231445&filter.purchasability=annotated

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