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Analogs

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Popular Name: 1-(3-methyl-5-nitro-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(3-methyl-5-nitro-2-pyridyl)-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) 2.72 8.64 -45.1 2 6 1 79 285.327 2 ↓

Analogs

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Popular Name: 1-(5-nitro-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(5-nitro-2-pyridyl)-2,3,4,5-te…

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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) 2.34 7.98 -48.28 2 6 1 79 271.3 2 ↓

Analogs

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Popular Name: 1-(5-bromo-3-nitro-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(5-bromo-3-nitro-2-pyridyl)-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) 3.08 8.62 -45.53 2 6 1 79 350.196 2 ↓

Analogs

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Popular Name: 1-(5-fluoro-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(5-fluoro-2-pyridyl)-2,3,4,5-t…

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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 7.35 -41.97 2 3 1 33 244.293 1 ↓

Analogs

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Popular Name: 1-(3-bromo-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(3-bromo-2-pyridyl)-2,3,4,5-te…

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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) 2.97 7.81 -39.09 2 3 1 33 305.199 1 ↓

Analogs

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Popular Name: 6-methyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-3-carboxamide 6-methyl-2-(2,3,4,5-tetrahydro-1…

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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) 1.03 4.86 -40.43 4 5 1 76 283.355 2 ↓
Lo Low (pH 4.5-6) 1.03 5.31 -96.09 5 5 2 77 284.363 2 ↓

Analogs

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Popular Name: 1-(4-methyl-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(4-methyl-2-pyridyl)-2,3,4,5-t…

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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) 2.61 7.94 -39.82 2 3 1 33 240.33 1 ↓
Mid Mid (pH 6-8) 2.61 8.29 -93.6 3 3 2 34 241.338 1 ↓

Analogs

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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) 1.99 7.95 -40.57 2 5 1 59 284.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-nitro-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(4-nitro-2-pyridyl)-2,3,4,5-te…

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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 8.01 -47.25 2 6 1 79 271.3 2 ↓

Analogs

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Popular Name: 1-[6-(trifluoromethyl)-2-pyridyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[6-(trifluoromethyl)-2-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) 3.18 8.29 -42.04 2 3 1 33 294.3 2 ↓

Analogs

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Popular Name: 6-methyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-3-carbonitrile 6-methyl-2-(2,3,4,5-tetrahydro-1…

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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) 1.97 8.11 -43.16 2 4 1 57 265.34 1 ↓

Analogs

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Popular Name: 4,6-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-3-carbonitrile 4,6-dimethyl-2-(2,3,4,5-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) 2.73 8.62 -43.17 2 4 1 57 279.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(trifluoromethyl)-2-pyridyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[3-(trifluoromethyl)-2-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) 3.06 7.77 -40.11 2 3 1 33 294.3 2 ↓

Analogs

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Popular Name: 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-4-carbonitrile 2-(2,3,4,5-tetrahydro-1,4-benzod…

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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 7.68 -45.21 2 4 1 57 251.313 1 ↓

Analogs

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Popular Name: 1-(3-chloro-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(3-chloro-2-pyridyl)-2,3,4,5-t…

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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 7.67 -39.17 2 3 1 33 260.748 1 ↓

Analogs

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Popular Name: 6-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-3-sulfonamide 6-(2,3,4,5-tetrahydro-1,4-benzod…

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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) 1.07 2.21 -51.26 4 6 1 93 305.383 2 ↓

Analogs

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Popular Name: 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-3-carboxamide 2-(2,3,4,5-tetrahydro-1,4-benzod…

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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) 0.98 4.28 -40.75 4 5 1 76 269.328 2 ↓

Analogs

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Popular Name: 6-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-3-carboxamide 6-(2,3,4,5-tetrahydro-1,4-benzod…

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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) 1.03 4.06 -49.19 4 5 1 76 269.328 2 ↓

Analogs

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Popular Name: 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-4-carboxamide 2-(2,3,4,5-tetrahydro-1,4-benzod…

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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) 0.98 4.07 -47.3 4 5 1 76 269.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-3-carbonitrile 6-(2,3,4,5-tetrahydro-1,4-benzod…

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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) 1.97 7.69 -46.14 2 4 1 57 251.313 1 ↓

Analogs

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Popular Name: 1-(5-chloro-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(5-chloro-2-pyridyl)-2,3,4,5-t…

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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) 3.06 7.78 -41.29 2 3 1 33 260.748 1 ↓

Analogs

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Popular Name: 1-(5-bromo-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(5-bromo-2-pyridyl)-2,3,4,5-te…

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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) 3.19 7.88 -41.37 2 3 1 33 305.199 1 ↓

Analogs

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Popular Name: 1-(3-nitro-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(3-nitro-2-pyridyl)-2,3,4,5-te…

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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 8.02 -46.46 2 6 1 79 271.3 2 ↓

Analogs

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Popular Name: 1-[5-(trifluoromethyl)-2-pyridyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[5-(trifluoromethyl)-2-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) 3.11 8.24 -42.84 2 3 1 33 294.3 2 ↓

Analogs

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Popular Name: 1-(3,5-dichloro-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(3,5-dichloro-2-pyridyl)-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) 3.66 8.17 -39.67 2 3 1 33 295.193 1 ↓

Analogs

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Popular Name: 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pyridine-3-carbonitrile 2-(2,3,4,5-tetrahydro-1,4-benzod…

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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 7.48 -43.76 2 4 1 57 251.313 1 ↓

Analogs

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Popular Name: 1-(6-methyl-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(6-methyl-2-pyridyl)-2,3,4,5-t…

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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) 2.26 7.87 -39.84 2 3 1 33 240.33 1 ↓
Mid Mid (pH 6-8) 2.26 8.22 -88.35 3 3 2 34 241.338 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methyl-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(3-methyl-2-pyridyl)-2,3,4,5-t…

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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) 2.61 7.95 -38.23 2 3 1 33 240.33 1 ↓
Mid Mid (pH 6-8) 2.61 8.46 -93.56 3 3 2 34 241.338 1 ↓

Analogs

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Popular Name: 1-(3-fluoro-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(3-fluoro-2-pyridyl)-2,3,4,5-t…

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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) 2.33 7.21 -41.2 2 3 1 33 244.293 1 ↓

Parameters Provided:

ring.id = 280796
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 = 280796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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