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Analogs

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Popular Name: 1,3-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrazol-4-amine 1,3-dimethyl-5-(1,3,4,5-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) 2.15 7.17 -25.45 3 4 1 48 257.361 1 ↓
Hi High (pH 8-9.5) 2.15 7.04 -5.92 2 4 0 47 256.353 1 ↓

Analogs

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Popular Name: 1,3-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrazole-4-carbaldehyde 1,3-dimethyl-5-(1,3,4,5-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) 2.46 8.63 -9.3 0 4 0 38 269.348 2 ↓

Analogs

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Popular Name: 1,3-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrazole-4-carboxylic 1,3-dimethyl-5-(1,3,4,5-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) 2.24 9.84 -36.74 1 5 0 62 285.347 2 ↓
Hi High (pH 8-9.5) 2.24 9.71 -52 0 5 -1 61 284.339 2 ↓

Analogs

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Popular Name: [1,3-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrazol-4-yl]methanol [1,3-dimethyl-5-(1,3,4,5-tetrahy…

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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) 2.01 6.21 -25.6 2 4 1 43 272.372 2 ↓
Hi High (pH 8-9.5) 2.01 6.08 -7.91 1 4 0 41 271.364 2 ↓

Analogs

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Popular Name: 2-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepine 2-[4-(chloromethyl)-2,5-dimethyl…

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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) 3.25 10.15 -26.53 1 3 1 22 290.818 2 ↓
Mid Mid (pH 6-8) 3.25 10.02 -5.75 0 3 0 21 289.81 2 ↓

Analogs

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Popular Name: [1,3-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrazol-4-yl]methanamine [1,3-dimethyl-5-(1,3,4,5-tetrahy…

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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) 1.86 6.78 -48.38 3 4 1 49 271.388 2 ↓
Hi High (pH 8-9.5) 1.86 6.44 -5.77 2 4 0 47 270.38 2 ↓
Hi High (pH 8-9.5) 1.86 6.51 -24.58 3 4 1 48 271.388 2 ↓

Analogs

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Popular Name: 1-[1,3-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrazol-4-yl]-N-methyl-methanamine 1-[1,3-dimethyl-5-(1,3,4,5-tetra…

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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) 2.23 8.65 -42.82 2 4 1 38 285.415 3 ↓
Hi High (pH 8-9.5) 2.23 7.2 -5.25 1 4 0 33 284.407 3 ↓
Mid Mid (pH 6-8) 2.23 8.79 -97.98 3 4 2 39 286.423 3 ↓

Parameters Provided:

ring.id = 314639
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 = 314639 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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