UCSF
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Analogs

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Popular Name: (1-methylpyrazol-4-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (1-methylpyrazol-4-yl)-(2,3,4,5-…

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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) 0.82 4.93 -50.16 2 5 1 55 257.317 1 ↓
Hi High (pH 8-9.5) 0.82 3.68 -11.45 1 5 0 50 256.309 1 ↓

Analogs

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Popular Name: 2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl-(1,3,5-trimethylpyrazol-4-yl)methanone 2,3,4,5-tetrahydro-1,4-benzodiaz…

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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) 1.27 6.1 -49.04 2 5 1 55 285.371 1 ↓
Hi High (pH 8-9.5) 1.27 4.84 -11.61 1 5 0 50 284.363 1 ↓

Analogs

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Popular Name: (1,5-dimethylpyrazol-4-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (1,5-dimethylpyrazol-4-yl)-(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) 1.04 5.5 -46.59 2 5 1 55 271.344 1 ↓
Hi High (pH 8-9.5) 1.04 4.25 -9.66 1 5 0 50 270.336 1 ↓

Analogs

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Popular Name: (3,5-dimethyl-1H-pyrazol-4-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (3,5-dimethyl-1H-pyrazol-4-yl)-(…

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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) 1.20 4.88 -50.71 3 5 1 66 271.344 1 ↓
Hi High (pH 8-9.5) 1.20 3.62 -9.8 2 5 0 61 270.336 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone 1H-pyrazol-4-yl(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) 0.76 3.61 -49.04 3 5 1 66 243.29 1 ↓
Hi High (pH 8-9.5) 0.76 2.34 -9.85 2 5 0 61 242.282 1 ↓

Parameters Provided:

ring.id = 280494
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 = 280494 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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