UCSF
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Analogs

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Popular Name: 1-[(1S)-1-(4-pyridyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(4-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) 2.08 7.34 -43.62 2 3 1 33 254.357 2 ↓
Hi High (pH 8-9.5) 2.08 6.09 -4.4 1 3 0 28 253.349 2 ↓
Lo Low (pH 4.5-6) 2.08 7.8 -87.33 3 3 2 34 255.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(4-pyridyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(4-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) 2.08 6.7 -39.74 2 3 1 33 254.357 2 ↓
Hi High (pH 8-9.5) 2.08 5.45 -5 1 3 0 28 253.349 2 ↓
Lo Low (pH 4.5-6) 2.08 7.16 -92.64 3 3 2 34 255.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-pyridylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(4-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) 1.52 6.77 -39.19 2 3 1 33 240.33 2 ↓
Hi High (pH 8-9.5) 1.52 5.5 -5.24 1 3 0 28 239.322 2 ↓
Lo Low (pH 4.5-6) 1.52 7.23 -95.21 3 3 2 34 241.338 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chloro-4-pyridyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(2-chloro-4-pyridyl)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) 2.54 7.19 -39.6 2 3 1 33 274.775 2 ↓
Hi High (pH 8-9.5) 2.54 5.93 -5.42 1 3 0 28 273.767 2 ↓

Parameters Provided:

ring.id = 280314
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 = 280314 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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