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Analogs

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Popular Name: 1-[(1S)-1-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(2-pyridyl)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) 2.20 7.46 -41.55 2 3 1 33 254.357 2 ↓
Hi High (pH 8-9.5) 2.20 6.22 -5.23 1 3 0 28 253.349 2 ↓
Lo Low (pH 4.5-6) 2.20 7.69 -89.17 3 3 2 34 255.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(2-pyridyl)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) 2.20 8.01 -37.39 2 3 1 33 254.357 2 ↓
Hi High (pH 8-9.5) 2.20 6.77 -5.38 1 3 0 28 253.349 2 ↓
Lo Low (pH 4.5-6) 2.20 7.59 -89.2 3 3 2 34 255.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-pyridylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(2-pyridylmethyl)-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) 1.64 6.75 -38.45 2 3 1 33 240.33 2 ↓
Hi High (pH 8-9.5) 1.64 5.49 -6.22 1 3 0 28 239.322 2 ↓
Lo Low (pH 4.5-6) 1.64 7.39 -96.16 3 3 2 34 241.338 2 ↓

Analogs

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Popular Name: 1-[(3,6-dichloro-2-pyridyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(3,6-dichloro-2-pyridyl)methy…

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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) 3.68 7.61 -35.21 2 3 1 33 309.22 2 ↓
Hi High (pH 8-9.5) 3.68 6.33 -3.85 1 3 0 28 308.212 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6-methoxy-2-pyridyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(6-methoxy-2-pyridyl)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) 2.04 5.92 -46.93 2 4 1 42 270.356 3 ↓
Hi High (pH 8-9.5) 2.04 4.67 -7.3 1 4 0 37 269.348 3 ↓

Parameters Provided:

ring.id = 280374
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 = 280374 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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