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Analogs

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Popular Name: (1R)-N-(2,4-difluorophenyl)-1-(p-tolyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (1R)-N-(2,4-difluorophenyl)-1-(p…

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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) 4.92 12.41 -6.52 1 4 0 37 381.426 2 ↓

Analogs

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Popular Name: (1S)-N-(2,4-difluorophenyl)-1-(p-tolyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (1S)-N-(2,4-difluorophenyl)-1-(p…

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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) 4.92 12.39 -6.29 1 4 0 37 381.426 2 ↓

Analogs

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Popular Name: (1R)-N-(2,4-dichlorophenyl)-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (1R)-N-(2,4-dichlorophenyl)-1-ph…

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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) 5.50 12.69 -6.29 1 4 0 37 400.309 2 ↓

Analogs

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Popular Name: (1S)-N-(2,4-dichlorophenyl)-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (1S)-N-(2,4-dichlorophenyl)-1-ph…

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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) 5.50 12.67 -6.07 1 4 0 37 400.309 2 ↓

Analogs

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Popular Name: (1R)-1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (1R)-1-[4-(trifluoromethoxy)phen…

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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) 3.60 7.72 -45.14 2 3 1 31 297.3 3 ↓
Mid Mid (pH 6-8) 3.60 6.53 -4.71 1 3 0 26 296.292 3 ↓

Analogs

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Popular Name: (1S)-1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (1S)-1-[4-(trifluoromethoxy)phen…

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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) 3.60 7.71 -45.11 2 3 1 31 297.3 3 ↓
Mid Mid (pH 6-8) 3.60 6.75 -4.75 1 3 0 26 296.292 3 ↓

Analogs

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Popular Name: (1R)-N-(2,4-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diaz (1R)-N-(2,4-difluorophenyl)-1-[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) 5.45 11.49 -6.71 1 5 0 47 451.395 4 ↓

Analogs

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Popular Name: (1S)-N-(2,4-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diaz (1S)-N-(2,4-difluorophenyl)-1-[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) 5.45 11.52 -6.51 1 5 0 47 451.395 4 ↓

Analogs

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Popular Name: (1R)-1-(3-tert-butylphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (1R)-1-(3-tert-butylphenyl)-2,3,…

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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) 4.31 10.24 -39.93 2 2 1 22 269.412 2 ↓
Hi High (pH 8-9.5) 4.31 9.28 -4.45 1 2 0 17 268.404 2 ↓

Analogs

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Popular Name: (1S)-1-(3-tert-butylphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (1S)-1-(3-tert-butylphenyl)-2,3,…

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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) 4.31 10.24 -39.91 2 2 1 22 269.412 2 ↓
Hi High (pH 8-9.5) 4.31 9.05 -4.45 1 2 0 17 268.404 2 ↓

Analogs

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Popular Name: (1R)-1-(3-tert-butylphenyl)-N-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2- (1R)-1-(3-tert-butylphenyl)-N-(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) 6.16 14.06 -6.15 1 4 0 37 423.507 3 ↓

Analogs

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Popular Name: (1S)-1-(3-tert-butylphenyl)-N-(2,4-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2- (1S)-1-(3-tert-butylphenyl)-N-(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) 6.16 14.03 -5.94 1 4 0 37 423.507 3 ↓

Analogs

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Popular Name: (1R)-1-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (1R)-1-benzyl-2,3,4,5-tetrahydro…

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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) 2.84 8.54 -36.98 2 2 1 22 227.331 2 ↓
Hi High (pH 8-9.5) 2.84 7.6 -4.42 1 2 0 17 226.323 2 ↓

Analogs

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Popular Name: (1S)-1-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (1S)-1-benzyl-2,3,4,5-tetrahydro…

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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) 2.84 8.54 -36.96 2 2 1 22 227.331 2 ↓
Hi High (pH 8-9.5) 2.84 7.45 -4.03 1 2 0 17 226.323 2 ↓

Parameters Provided:

ring.id = 194498
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 = 194498 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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