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Analogs

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Popular Name: (2S)-2-(1-methylpyrazol-4-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(1-methylpyrazol-4-yl)-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) 1.01 5.16 -44.67 3 4 1 49 271.388 3 ↓
Hi High (pH 8-9.5) 1.01 4.16 -6.91 2 4 0 47 270.38 3 ↓

Analogs

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Popular Name: (2R)-2-(1-methylpyrazol-4-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(1-methylpyrazol-4-yl)-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) 1.01 5.3 -44.95 3 4 1 49 271.388 3 ↓
Hi High (pH 8-9.5) 1.01 4.28 -7.34 2 4 0 47 270.38 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(1-methylpyrazol-4-yl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2S)-1-(1-methylpyrazol-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) 1.42 5.59 -41.86 3 4 1 49 285.415 3 ↓
Hi High (pH 8-9.5) 1.42 5.22 -5.01 2 4 0 47 284.407 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(1-methylpyrazol-4-yl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2R)-1-(1-methylpyrazol-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) 1.42 5.23 -46.27 3 4 1 49 285.415 3 ↓
Hi High (pH 8-9.5) 1.42 4.9 -5.67 2 4 0 47 284.407 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(1-methylpyrazol-4-yl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2S)-1-(1-methylpyrazol-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) 1.42 5.55 -49.37 3 4 1 49 285.415 3 ↓
Hi High (pH 8-9.5) 1.42 5.24 -5.63 2 4 0 47 284.407 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(1-methylpyrazol-4-yl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2R)-1-(1-methylpyrazol-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) 1.42 5.47 -41.56 3 4 1 49 285.415 3 ↓
Hi High (pH 8-9.5) 1.42 5.16 -5.58 2 4 0 47 284.407 3 ↓

Analogs

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

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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) 3.05 9.38 -36.6 1 3 1 22 290.818 2 ↓
Hi High (pH 8-9.5) 3.05 7.3 -5.76 0 3 0 21 289.81 2 ↓

Analogs

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Popular Name: 2,5-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrazol-3-amine 2,5-dimethyl-4-(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) 1.86 7.98 -95.91 4 4 2 50 272.396 2 ↓
Hi High (pH 8-9.5) 1.86 5.78 -7.55 2 4 0 47 270.38 2 ↓
Mid Mid (pH 6-8) 1.86 5.91 -29.37 3 4 1 48 271.388 2 ↓

Analogs

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Popular Name: N,2,5-trimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrazol-3-amine N,2,5-trimethyl-4-(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 6.52 -28.44 2 4 1 34 285.415 3 ↓
Hi High (pH 8-9.5) 2.23 6.39 -7.57 1 4 0 33 284.407 3 ↓
Hi High (pH 8-9.5) 2.23 8.46 -38.25 2 4 1 34 285.415 3 ↓

Analogs

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Popular Name: [2,5-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrazol-3-yl]hydrazine [2,5-dimethyl-4-(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) 1.62 7.56 -38.55 4 5 1 60 286.403 3 ↓
Mid Mid (pH 6-8) 1.62 5.49 -6.64 3 5 0 59 285.395 3 ↓
Mid Mid (pH 6-8) 1.62 5.62 -28.09 4 5 1 60 286.403 3 ↓

Parameters Provided:

ring.id = 314385
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 = 314385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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