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Analogs

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Popular Name: (1S)-N-methyl-1-(1-methylpyrazol-4-yl)-1-(1-naphthyl)methanamine (1S)-N-methyl-1-(1-methylpyrazol…

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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) 2.81 7.74 -45.12 2 3 1 34 252.341 3 ↓
Hi High (pH 8-9.5) 2.81 6.83 -7.72 1 3 0 30 251.333 3 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-(1-methylpyrazol-4-yl)-1-(1-naphthyl)methanamine (1R)-N-methyl-1-(1-methylpyrazol…

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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) 2.81 7.83 -45.65 2 3 1 34 252.341 3 ↓
Hi High (pH 8-9.5) 2.81 6.97 -7.53 1 3 0 30 251.333 3 ↓

Analogs

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Popular Name: (R)-(1-ethylpyrazol-4-yl)-(1-naphthyl)methanol (R)-(1-ethylpyrazol-4-yl)-(1-nap…

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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) 2.77 6.53 -9.33 1 3 0 38 252.317 3 ↓

Analogs

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Popular Name: (S)-(1-ethylpyrazol-4-yl)-(1-naphthyl)methanol (S)-(1-ethylpyrazol-4-yl)-(1-nap…

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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) 2.77 6.52 -9.28 1 3 0 38 252.317 3 ↓

Analogs

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Popular Name: (R)-1-naphthyl-(1-propylpyrazol-4-yl)methanol (R)-1-naphthyl-(1-propylpyrazol-…

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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) 3.27 7.29 -9.03 1 3 0 38 266.344 4 ↓

Analogs

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Popular Name: (S)-1-naphthyl-(1-propylpyrazol-4-yl)methanol (S)-1-naphthyl-(1-propylpyrazol-…

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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) 3.27 7.28 -9.01 1 3 0 38 266.344 4 ↓

Analogs

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Popular Name: (R)-(1-ethylpyrazol-4-yl)-(1-naphthyl)methanamine (R)-(1-ethylpyrazol-4-yl)-(1-nap…

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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) 2.81 6.85 -51.65 3 3 1 45 252.341 3 ↓
Mid Mid (pH 6-8) 2.81 6.53 -8.27 2 3 0 44 251.333 3 ↓

Analogs

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Popular Name: (S)-(1-ethylpyrazol-4-yl)-(1-naphthyl)methanamine (S)-(1-ethylpyrazol-4-yl)-(1-nap…

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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) 2.81 6.91 -51.49 3 3 1 45 252.341 3 ↓
Mid Mid (pH 6-8) 2.81 6.59 -8.15 2 3 0 44 251.333 3 ↓

Analogs

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Popular Name: (R)-1-naphthyl-(1-propylpyrazol-4-yl)methanamine (R)-1-naphthyl-(1-propylpyrazol-…

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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) 3.31 7.61 -51.59 3 3 1 45 266.368 4 ↓
Mid Mid (pH 6-8) 3.31 7.29 -7.76 2 3 0 44 265.36 4 ↓

Analogs

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Popular Name: (S)-1-naphthyl-(1-propylpyrazol-4-yl)methanamine (S)-1-naphthyl-(1-propylpyrazol-…

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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) 3.31 7.67 -51.38 3 3 1 45 266.368 4 ↓
Mid Mid (pH 6-8) 3.31 7.35 -7.98 2 3 0 44 265.36 4 ↓

Analogs

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Popular Name: (1R)-1-(1-ethylpyrazol-4-yl)-N-methyl-1-(1-naphthyl)methanamine (1R)-1-(1-ethylpyrazol-4-yl)-N-m…

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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) 3.19 8.69 -45.29 2 3 1 34 266.368 4 ↓
Hi High (pH 8-9.5) 3.19 7.68 -7.57 1 3 0 30 265.36 4 ↓

Analogs

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Popular Name: (1S)-1-(1-ethylpyrazol-4-yl)-N-methyl-1-(1-naphthyl)methanamine (1S)-1-(1-ethylpyrazol-4-yl)-N-m…

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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) 3.19 8.6 -44.97 2 3 1 34 266.368 4 ↓
Hi High (pH 8-9.5) 3.19 7.83 -7.38 1 3 0 30 265.36 4 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-(1-naphthyl)-1-(1-propylpyrazol-4-yl)methanamine (1R)-N-methyl-1-(1-naphthyl)-1-(…

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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) 3.69 9.45 -45.22 2 3 1 34 280.395 5 ↓
Hi High (pH 8-9.5) 3.69 8.44 -7.23 1 3 0 30 279.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-(1-naphthyl)-1-(1-propylpyrazol-4-yl)methanamine (1S)-N-methyl-1-(1-naphthyl)-1-(…

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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) 3.69 9.36 -44.87 2 3 1 34 280.395 5 ↓
Hi High (pH 8-9.5) 3.69 8.59 -7.04 1 3 0 30 279.387 5 ↓

Analogs

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Popular Name: N-[(S)-(1-ethylpyrazol-4-yl)-(1-naphthyl)methyl]ethanamine N-[(S)-(1-ethylpyrazol-4-yl)-(1-…

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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) 3.56 9.43 -42.79 2 3 1 34 280.395 5 ↓
Hi High (pH 8-9.5) 3.56 8.6 -7.29 1 3 0 30 279.387 5 ↓

Analogs

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Popular Name: N-[(R)-(1-ethylpyrazol-4-yl)-(1-naphthyl)methyl]ethanamine N-[(R)-(1-ethylpyrazol-4-yl)-(1-…

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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) 3.56 9.53 -43.25 2 3 1 34 280.395 5 ↓
Hi High (pH 8-9.5) 3.56 8.75 -7.02 1 3 0 30 279.387 5 ↓

Analogs

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Popular Name: (S)-(2-methoxy-1-naphthyl)-(1-methylpyrazol-4-yl)methanol (S)-(2-methoxy-1-naphthyl)-(1-me…

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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) 2.40 6.31 -10.19 1 4 0 47 268.316 3 ↓

Analogs

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Popular Name: (R)-(2-methoxy-1-naphthyl)-(1-methylpyrazol-4-yl)methanol (R)-(2-methoxy-1-naphthyl)-(1-me…

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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) 2.40 6.32 -10.08 1 4 0 47 268.316 3 ↓

Analogs

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Popular Name: (S)-(1-ethylpyrazol-4-yl)-(2-methoxy-1-naphthyl)methanol (S)-(1-ethylpyrazol-4-yl)-(2-met…

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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) 2.78 7.18 -9.97 1 4 0 47 282.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(1-ethylpyrazol-4-yl)-(2-methoxy-1-naphthyl)methanol (R)-(1-ethylpyrazol-4-yl)-(2-met…

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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) 2.78 7.18 -9.89 1 4 0 47 282.343 4 ↓

Parameters Provided:

ring.id = 18103
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 = 18103 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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