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Analogs

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Popular Name: 1-[(1S)-1-(3-pyridyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(3-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) 2.13 7.33 -43.48 2 3 1 33 254.357 2 ↓
Hi High (pH 8-9.5) 2.13 6.08 -5.15 1 3 0 28 253.349 2 ↓
Lo Low (pH 4.5-6) 2.13 7.79 -89.13 3 3 2 34 255.365 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-(3-pyridyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(3-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) 2.13 6.67 -39.07 2 3 1 33 254.357 2 ↓
Hi High (pH 8-9.5) 2.13 5.43 -4.59 1 3 0 28 253.349 2 ↓
Lo Low (pH 4.5-6) 2.13 7.13 -94.43 3 3 2 34 255.365 2 ↓

Analogs

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Popular Name: 1-(3-pyridylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(3-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) 1.57 6.69 -37.33 2 3 1 33 240.33 2 ↓
Hi High (pH 8-9.5) 1.57 5.42 -4.84 1 3 0 28 239.322 2 ↓
Lo Low (pH 4.5-6) 1.57 7.15 -97.44 3 3 2 34 241.338 2 ↓

Analogs

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Popular Name: 1-[(6-chloro-3-pyridyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(6-chloro-3-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) 2.59 7.12 -39.52 2 3 1 33 274.775 2 ↓
Hi High (pH 8-9.5) 2.59 5.84 -5.36 1 3 0 28 273.767 2 ↓

Analogs

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

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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) 3.59 7.63 -43.32 2 3 1 33 323.247 2 ↓
Hi High (pH 8-9.5) 3.59 6.37 -5.33 1 3 0 28 322.239 2 ↓

Analogs

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Popular Name: 3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile 3-(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) 1.73 6.28 -44.69 2 4 1 57 265.34 2 ↓
Hi High (pH 8-9.5) 1.73 4.99 -10.82 1 4 0 52 264.332 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chloro-3-pyridyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(2-chloro-3-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 6.59 -39.95 2 3 1 33 274.775 2 ↓
Hi High (pH 8-9.5) 2.54 5.29 -7.53 1 3 0 28 273.767 2 ↓

Parameters Provided:

ring.id = 280315
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 = 280315 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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