UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43456063
43456063
43456065
43456065

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Popular Name: 1-(cyclohexylmethyl)-3,5-dimethyl-pyrazole-4-carbaldehyde 1-(cyclohexylmethyl)-3,5-dimethy…

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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) 2.84 6.9 -10.62 0 3 0 35 220.316 3 ↓

Analogs

43456067
43456067
43456069
43456069

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Popular Name: [1-(cyclohexylmethyl)-3,5-dimethyl-pyrazol-4-yl]methanol [1-(cyclohexylmethyl)-3,5-dimeth…

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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) 2.38 4.36 -8.55 1 3 0 38 222.332 3 ↓

Analogs

43456070
43456070
43456072
43456072
43472187
43472187
43472188
43472188

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Popular Name: [1-(cyclohexylmethyl)-3,5-dimethyl-pyrazol-4-yl]methanamine [1-(cyclohexylmethyl)-3,5-dimeth…

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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 5.08 -46.65 3 3 1 45 222.356 3 ↓
Hi High (pH 8-9.5) 2.23 4.68 -6.45 2 3 0 44 221.348 3 ↓

Analogs

43456074
43456074
43456076
43456076

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Popular Name: 1-[1-(cyclohexylmethyl)-3,5-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[1-(cyclohexylmethyl)-3,5-dime…

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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) 2.61 6.95 -41.32 2 3 1 34 236.383 4 ↓
Hi High (pH 8-9.5) 2.61 5.5 -5.35 1 3 0 30 235.375 4 ↓

Analogs

43456078
43456078
43456080
43456080

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Popular Name: N-[[1-(cyclohexylmethyl)-3,5-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[1-(cyclohexylmethyl)-3,5-dim…

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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) 2.98 8.33 -39.63 2 3 1 34 250.41 5 ↓
Hi High (pH 8-9.5) 2.98 6.96 -4.77 1 3 0 30 249.402 5 ↓

Analogs

43456082
43456082
43456084
43456084

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Popular Name: N-[[1-(cyclohexylmethyl)-3,5-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[1-(cyclohexylmethyl)-3,5-dim…

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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) 3.48 9.08 -40.45 2 3 1 34 264.437 6 ↓
Hi High (pH 8-9.5) 3.48 7.72 -4.61 1 3 0 30 263.429 6 ↓

Analogs

43456086
43456086
43456088
43456088

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Popular Name: N-[[1-(cyclohexylmethyl)-3,5-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[1-(cyclohexylmethyl)-3,5-dim…

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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) 3.28 8.33 -39.01 2 3 1 34 264.437 5 ↓
Hi High (pH 8-9.5) 3.28 7.14 -4.91 1 3 0 30 263.429 5 ↓

Analogs

43456094
43456094
43456096
43456096

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Popular Name: 4-(chloromethyl)-1-(cyclohexylmethyl)-3,5-dimethyl-pyrazole 4-(chloromethyl)-1-(cyclohexylme…

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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) 3.62 8.32 -6.44 0 2 0 18 240.778 3 ↓

Analogs

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Popular Name: [1-(cyclohexylmethyl)pyrazol-4-yl]methanamine [1-(cyclohexylmethyl)pyrazol-4-y…

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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) 1.79 4.64 -45.48 3 3 1 45 194.302 3 ↓
Hi High (pH 8-9.5) 1.79 4.24 -4.86 2 3 0 44 193.294 3 ↓

Analogs

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Popular Name: (1S)-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanamine (1S)-1-[1-(cyclohexylmethyl)pyra…

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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) 0.47 5.3 -43.43 3 3 1 45 208.329 3 ↓
Hi High (pH 8-9.5) 0.47 4.97 -5.2 2 3 0 44 207.321 3 ↓

Analogs

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Popular Name: (1R)-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanamine (1R)-1-[1-(cyclohexylmethyl)pyra…

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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) 0.47 5.3 -43.39 3 3 1 45 208.329 3 ↓
Hi High (pH 8-9.5) 0.47 4.96 -5 2 3 0 44 207.321 3 ↓

Analogs

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Popular Name: (1S)-1-[1-(cyclohexylmethyl)pyrazol-4-yl]propan-1-amine (1S)-1-[1-(cyclohexylmethyl)pyra…

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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) 0.97 6.11 -43 3 3 1 45 222.356 4 ↓
Hi High (pH 8-9.5) 0.97 5.78 -5.02 2 3 0 44 221.348 4 ↓

Analogs

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Popular Name: (1R)-1-[1-(cyclohexylmethyl)pyrazol-4-yl]propan-1-amine (1R)-1-[1-(cyclohexylmethyl)pyra…

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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) 0.97 6.11 -42.95 3 3 1 45 222.356 4 ↓
Hi High (pH 8-9.5) 0.97 5.79 -4.35 2 3 0 44 221.348 4 ↓

Analogs

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Popular Name: 1-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-methyl-methanamine 1-[1-(cyclohexylmethyl)pyrazol-4…

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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) 2.16 6.51 -40.26 2 3 1 34 208.329 4 ↓
Hi High (pH 8-9.5) 2.16 5.07 -4.53 1 3 0 30 207.321 4 ↓

Analogs

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Popular Name: (1S)-1-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-methyl-ethanamine (1S)-1-[1-(cyclohexylmethyl)pyra…

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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) 2.72 7.04 -38.45 2 3 1 34 222.356 4 ↓
Hi High (pH 8-9.5) 2.72 5.76 -4.44 1 3 0 30 221.348 4 ↓

Analogs

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Popular Name: (1R)-1-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-methyl-ethanamine (1R)-1-[1-(cyclohexylmethyl)pyra…

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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) 2.72 7.05 -38.44 2 3 1 34 222.356 4 ↓
Hi High (pH 8-9.5) 2.72 5.81 -5.03 1 3 0 30 221.348 4 ↓

Analogs

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Popular Name: 2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanamine 2-[1-(cyclohexylmethyl)pyrazol-4…

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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) 1.59 5.4 -46.51 3 3 1 45 208.329 4 ↓

Analogs

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Popular Name: (2S)-1-[1-(cyclohexylmethyl)pyrazol-4-yl]propan-2-amine (2S)-1-[1-(cyclohexylmethyl)pyra…

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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) 1.99 6.04 -40.02 3 3 1 45 222.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[1-(cyclohexylmethyl)pyrazol-4-yl]propan-2-amine (2R)-1-[1-(cyclohexylmethyl)pyra…

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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) 1.99 6.04 -43.73 3 3 1 45 222.356 4 ↓

Parameters Provided:

ring.id = 50179
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 = 50179 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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