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Popular Name: 1-[(1S)-1-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(2-thienyl)ethyl]-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) 3.27 7.98 -41.79 2 2 1 20 259.398 2 ↓
Hi High (pH 8-9.5) 3.27 6.73 -3.46 1 2 0 15 258.39 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-(2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(2-thienyl)ethyl]-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) 3.27 7.71 -38.08 2 2 1 20 259.398 2 ↓
Hi High (pH 8-9.5) 3.27 6.45 -3.97 1 2 0 15 258.39 2 ↓

Analogs

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Popular Name: 1-[(4-bromo-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(4-bromo-2-thienyl)methyl]-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) 3.45 8.33 -36.91 2 2 1 20 324.267 2 ↓
Hi High (pH 8-9.5) 3.45 7.05 -3.6 1 2 0 15 323.259 2 ↓

Analogs

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Popular Name: 1-[(5-methyl-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(5-methyl-2-thienyl)methyl]-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) 2.93 8.53 -43.68 2 2 1 20 259.398 2 ↓
Hi High (pH 8-9.5) 2.93 7.28 -4.72 1 2 0 15 258.39 2 ↓

Analogs

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Popular Name: 1-[(5-chloro-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(5-chloro-2-thienyl)methyl]-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) 3.51 8.33 -38.76 2 2 1 20 279.816 2 ↓
Hi High (pH 8-9.5) 3.51 7.05 -4.21 1 2 0 15 278.808 2 ↓

Analogs

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Popular Name: 1-(2-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(2-thienylmethyl)-2,3,4,5-tetr…

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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) 2.71 7.7 -36.95 2 2 1 20 245.371 2 ↓
Hi High (pH 8-9.5) 2.71 6.43 -4.08 1 2 0 15 244.363 2 ↓

Analogs

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Popular Name: 1-[(3-methyl-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(3-methyl-2-thienyl)methyl]-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) 3.09 8.11 -44.27 2 2 1 20 259.398 2 ↓
Hi High (pH 8-9.5) 3.09 6.86 -4.55 1 2 0 15 258.39 2 ↓

Analogs

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Popular Name: 1-[(5-bromo-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(5-bromo-2-thienyl)methyl]-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) 3.64 8.43 -38.73 2 2 1 20 324.267 2 ↓
Hi High (pH 8-9.5) 3.64 7.16 -4.19 1 2 0 15 323.259 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-(5-methyl-2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(5-methyl-2-thienyl)et…

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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) 3.49 8.54 -38.04 2 2 1 20 273.425 2 ↓
Hi High (pH 8-9.5) 3.49 7.27 -4.22 1 2 0 15 272.417 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-(5-methyl-2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(5-methyl-2-thienyl)et…

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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) 3.49 8.82 -41.91 2 2 1 20 273.425 2 ↓
Hi High (pH 8-9.5) 3.49 7.56 -3.7 1 2 0 15 272.417 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-(5-chloro-2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(5-chloro-2-thienyl)et…

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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) 4.07 8.61 -43.72 2 2 1 20 293.843 2 ↓
Hi High (pH 8-9.5) 4.07 7.35 -3.36 1 2 0 15 292.835 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-(5-chloro-2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(5-chloro-2-thienyl)et…

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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) 4.07 8.33 -39.33 2 2 1 20 293.843 2 ↓
Hi High (pH 8-9.5) 4.07 7.08 -4.01 1 2 0 15 292.835 2 ↓

Analogs

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Popular Name: 1-[(5-ethyl-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(5-ethyl-2-thienyl)methyl]-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) 3.50 9.32 -43.52 2 2 1 20 273.425 3 ↓
Hi High (pH 8-9.5) 3.50 8.07 -4.48 1 2 0 15 272.417 3 ↓

Analogs

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Popular Name: 1-[(1S)-1-(5-bromo-2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(5-bromo-2-thienyl)eth…

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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) 4.20 8.72 -43.79 2 2 1 20 338.294 2 ↓
Hi High (pH 8-9.5) 4.20 7.46 -3.37 1 2 0 15 337.286 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-(5-bromo-2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(5-bromo-2-thienyl)eth…

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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) 4.20 8.43 -39.3 2 2 1 20 338.294 2 ↓
Hi High (pH 8-9.5) 4.20 7.18 -4.06 1 2 0 15 337.286 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-(5-ethyl-2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(5-ethyl-2-thienyl)eth…

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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) 4.06 9.33 -38.02 2 2 1 20 287.452 3 ↓
Hi High (pH 8-9.5) 4.06 8.07 -4.03 1 2 0 15 286.444 3 ↓

Analogs

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Popular Name: 1-[(1S)-1-(5-ethyl-2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(5-ethyl-2-thienyl)eth…

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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) 4.06 9.6 -41.76 2 2 1 20 287.452 3 ↓
Hi High (pH 8-9.5) 4.06 8.35 -3.46 1 2 0 15 286.444 3 ↓

Analogs

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Popular Name: 1-[(1S)-1-(2-thienyl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(2-thienyl)propyl]-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) 3.77 8.29 -42.3 2 2 1 20 273.425 3 ↓
Hi High (pH 8-9.5) 3.77 7.03 -3.2 1 2 0 15 272.417 3 ↓

Analogs

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Popular Name: 1-[(1R)-1-(2-thienyl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(2-thienyl)propyl]-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) 3.77 8.63 -38.14 2 2 1 20 273.425 3 ↓
Hi High (pH 8-9.5) 3.77 7.36 -3.61 1 2 0 15 272.417 3 ↓

Analogs

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Popular Name: 1-[(1S)-2-methyl-1-(2-thienyl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-2-methyl-1-(2-thienyl)pr…

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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) 4.01 8.77 -42.57 2 2 1 20 287.452 3 ↓
Hi High (pH 8-9.5) 4.01 7.29 -3.19 1 2 0 15 286.444 3 ↓

Analogs

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Popular Name: 1-[(1R)-2-methyl-1-(2-thienyl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-2-methyl-1-(2-thienyl)pr…

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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) 4.01 9.16 -38.3 2 2 1 20 287.452 3 ↓
Hi High (pH 8-9.5) 4.01 6.8 -2.72 1 2 0 15 286.444 3 ↓

Analogs

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Popular Name: 1-[(3-bromo-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(3-bromo-2-thienyl)methyl]-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) 3.45 8.17 -34.61 2 2 1 20 324.267 2 ↓
Hi High (pH 8-9.5) 3.45 6.87 -3.18 1 2 0 15 323.259 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-(3-methyl-2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(3-methyl-2-thienyl)et…

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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) 3.65 8.31 -38.17 2 2 1 20 273.425 2 ↓
Hi High (pH 8-9.5) 3.65 7.05 -4.14 1 2 0 15 272.417 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-(3-methyl-2-thienyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(3-methyl-2-thienyl)et…

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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) 3.65 8.54 -35.22 2 2 1 20 273.425 2 ↓
Hi High (pH 8-9.5) 3.65 7.27 -3.67 1 2 0 15 272.417 2 ↓

Parameters Provided:

ring.id = 280312
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 280312 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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