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Analogs

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Popular Name: (5R)-5-(2-cyano-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-1-propyl-4,5,6,7-tetrahydroinda (5R)-5-(2-cyano-4,6,7,8-tetrahyd…

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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) 1.96 7.77 -60.47 0 8 -1 103 367.433 4 ↓
Lo Low (pH 4.5-6) 1.96 9.7 -80.18 1 8 0 104 368.441 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(2-cyano-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-1-propyl-4,5,6,7-tetrahydroinda (5S)-5-(2-cyano-4,6,7,8-tetrahyd…

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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) 1.96 7.72 -60.67 0 8 -1 103 367.433 4 ↓
Lo Low (pH 4.5-6) 1.96 9.68 -79.88 1 8 0 104 368.441 4 ↓

Analogs

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Popular Name: (5R)-1-ethyl-5-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-4,5,6,7-tetrahydroinda (5R)-1-ethyl-5-(2-methyl-4,6,7,8…

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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) 1.69 7.18 -62.12 0 7 -1 79 342.423 3 ↓
Mid Mid (pH 6-8) 1.69 9.1 -73.23 1 7 0 80 343.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-ethyl-5-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-4,5,6,7-tetrahydroinda (5S)-1-ethyl-5-(2-methyl-4,6,7,8…

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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) 1.69 7.12 -62.17 0 7 -1 79 342.423 3 ↓
Mid Mid (pH 6-8) 1.69 9.08 -73.18 1 7 0 80 343.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-allyl-5-(2-cyano-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-4,5,6,7-tetrahydroindaz (5R)-1-allyl-5-(2-cyano-4,6,7,8-…

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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) 1.73 7.57 -61.31 0 8 -1 103 365.417 4 ↓
Lo Low (pH 4.5-6) 1.73 9.5 -80.99 1 8 0 104 366.425 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-allyl-5-(2-cyano-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-4,5,6,7-tetrahydroindaz (5S)-1-allyl-5-(2-cyano-4,6,7,8-…

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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) 1.73 7.52 -61.52 0 8 -1 103 365.417 4 ↓
Lo Low (pH 4.5-6) 1.73 9.48 -80.62 1 8 0 104 366.425 4 ↓

Parameters Provided:

ring.id = 585893
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 = 585893 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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