UCSF
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Analogs

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Popular Name: N-(cyclobutylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)methanamine N-(cyclobutylmethyl)-1-(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) 1.29 4.83 -42.48 3 3 1 45 194.302 4 ↓
Hi High (pH 8-9.5) 1.29 3.46 -4.92 2 3 0 41 193.294 4 ↓

Analogs

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Popular Name: (1S)-N-(cyclobutylmethyl)-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (1S)-N-(cyclobutylmethyl)-N-meth…

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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) 0.15 3.21 -42.09 3 4 1 49 223.344 5 ↓
Hi High (pH 8-9.5) 0.15 2.44 -5.55 2 4 0 47 222.336 5 ↓
Lo Low (pH 4.5-6) 0.15 4.74 -120.07 4 4 2 50 224.352 5 ↓

Analogs

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Popular Name: (1R)-N-(cyclobutylmethyl)-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (1R)-N-(cyclobutylmethyl)-N-meth…

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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) 0.15 2.68 -49.57 3 4 1 49 223.344 5 ↓
Hi High (pH 8-9.5) 0.15 2.34 -5.19 2 4 0 47 222.336 5 ↓
Lo Low (pH 4.5-6) 0.15 4.75 -119.04 4 4 2 50 224.352 5 ↓

Analogs

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Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(1-methylpyrazol-4-yl)propane-1,2-diamine (1R,2S)-N1-(cyclobutylmethyl)-N1…

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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) 0.55 3.54 -39.47 3 4 1 49 237.371 5 ↓
Hi High (pH 8-9.5) 0.55 3.33 -4.48 2 4 0 47 236.363 5 ↓
Lo Low (pH 4.5-6) 0.55 5.43 -118.77 4 4 2 50 238.379 5 ↓

Analogs

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Popular Name: (1R,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(1-methylpyrazol-4-yl)propane-1,2-diamine (1R,2R)-N1-(cyclobutylmethyl)-N1…

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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) 0.55 3.43 -44.4 3 4 1 49 237.371 5 ↓
Hi High (pH 8-9.5) 0.55 3.19 -3.58 2 4 0 47 236.363 5 ↓
Lo Low (pH 4.5-6) 0.55 5.17 -116.4 4 4 2 50 238.379 5 ↓

Analogs

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Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(1-methylpyrazol-4-yl)propane-1,2-diamine (1S,2S)-N1-(cyclobutylmethyl)-N1…

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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) 0.55 3.54 -44.52 3 4 1 49 237.371 5 ↓
Hi High (pH 8-9.5) 0.55 3.4 -4.75 2 4 0 47 236.363 5 ↓
Lo Low (pH 4.5-6) 0.55 5.26 -116.08 4 4 2 50 238.379 5 ↓

Analogs

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Popular Name: (1S,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(1-methylpyrazol-4-yl)propane-1,2-diamine (1S,2R)-N1-(cyclobutylmethyl)-N1…

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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) 0.55 3.56 -39.56 3 4 1 49 237.371 5 ↓
Hi High (pH 8-9.5) 0.55 2.85 -3.99 2 4 0 47 236.363 5 ↓
Lo Low (pH 4.5-6) 0.55 5.53 -118.21 4 4 2 50 238.379 5 ↓

Analogs

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Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(1-methylpyrazol-4-yl)butane-1,2-diamine (1R,2S)-N1-(cyclobutylmethyl)-N1…

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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) 1.09 4.27 -38.41 3 4 1 49 251.398 6 ↓
Hi High (pH 8-9.5) 1.09 3.89 -3.59 2 4 0 47 250.39 6 ↓
Lo Low (pH 4.5-6) 1.09 6.24 -119.14 4 4 2 50 252.406 6 ↓

Analogs

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Popular Name: (1R,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(1-methylpyrazol-4-yl)butane-1,2-diamine (1R,2R)-N1-(cyclobutylmethyl)-N1…

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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) 1.09 4.33 -44.22 3 4 1 49 251.398 6 ↓
Hi High (pH 8-9.5) 1.09 3.97 -3.36 2 4 0 47 250.39 6 ↓
Lo Low (pH 4.5-6) 1.09 5.97 -116.97 4 4 2 50 252.406 6 ↓

Analogs

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Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(1-methylpyrazol-4-yl)butane-1,2-diamine (1S,2S)-N1-(cyclobutylmethyl)-N1…

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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) 1.09 3.81 -47.24 3 4 1 49 251.398 6 ↓
Hi High (pH 8-9.5) 1.09 3.94 -4.13 2 4 0 47 250.39 6 ↓
Lo Low (pH 4.5-6) 1.09 5.98 -116.06 4 4 2 50 252.406 6 ↓

Analogs

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Popular Name: (1S,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(1-methylpyrazol-4-yl)butane-1,2-diamine (1S,2R)-N1-(cyclobutylmethyl)-N1…

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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) 1.09 4.4 -38.78 3 4 1 49 251.398 6 ↓
Hi High (pH 8-9.5) 1.09 3.73 -3.83 2 4 0 47 250.39 6 ↓
Lo Low (pH 4.5-6) 1.09 6.36 -118.75 4 4 2 50 252.406 6 ↓

Analogs

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Popular Name: 1-(5-chloro-1,3-dimethyl-pyrazol-4-yl)-N-(cyclobutylmethyl)-N-methyl-methanamine 1-(5-chloro-1,3-dimethyl-pyrazol…

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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) 2.19 7.46 -36.01 1 3 1 22 242.774 4 ↓
Hi High (pH 8-9.5) 2.19 5.15 -4.17 0 3 0 21 241.766 4 ↓

Analogs

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Popular Name: 4-[[cyclobutylmethyl(methyl)amino]methyl]-2,5-dimethyl-pyrazol-3-amine 4-[[cyclobutylmethyl(methyl)amin…

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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) 0.99 6.07 -92.25 4 4 2 50 224.352 4 ↓
Hi High (pH 8-9.5) 0.99 3.62 -6.12 2 4 0 47 222.336 4 ↓
Mid Mid (pH 6-8) 0.99 3.75 -25.81 3 4 1 48 223.344 4 ↓

Analogs

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Popular Name: 4-[[cyclobutylmethyl(methyl)amino]methyl]-N,2,5-trimethyl-pyrazol-3-amine 4-[[cyclobutylmethyl(methyl)amin…

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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) 1.36 6.68 -90.99 3 4 2 36 238.379 5 ↓
Hi High (pH 8-9.5) 1.36 6.55 -37.88 2 4 1 34 237.371 5 ↓
Hi High (pH 8-9.5) 1.36 4.23 -6.08 1 4 0 33 236.363 5 ↓

Analogs

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Popular Name: 4-[[cyclobutylmethyl(methyl)amino]methyl]-N-ethyl-2,5-dimethyl-pyrazol-3-amine 4-[[cyclobutylmethyl(methyl)amin…

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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) 1.74 7.56 -37.37 2 4 1 34 251.398 6 ↓
Mid Mid (pH 6-8) 1.74 7.69 -90.98 3 4 2 36 252.406 6 ↓
Mid Mid (pH 6-8) 1.74 5.34 -24.46 2 4 1 34 251.398 6 ↓

Analogs

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Popular Name: 4-[[cyclobutylmethyl(methyl)amino]methyl]-2,5-dimethyl-N-propyl-pyrazol-3-amine 4-[[cyclobutylmethyl(methyl)amin…

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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 8.32 -37.54 2 4 1 34 265.425 7 ↓
Mid Mid (pH 6-8) 2.24 8.46 -91.94 3 4 2 36 266.433 7 ↓
Mid Mid (pH 6-8) 2.24 6.11 -24.6 2 4 1 34 265.425 7 ↓

Analogs

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Popular Name: N-(cyclobutylmethyl)-1-(5-hydrazino-1,3-dimethyl-pyrazol-4-yl)-N-methyl-methanamine N-(cyclobutylmethyl)-1-(5-hydraz…

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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) 0.75 5.69 -38.93 4 5 1 60 238.359 5 ↓
Hi High (pH 8-9.5) 0.75 3.34 -5.26 3 5 0 59 237.351 5 ↓
Mid Mid (pH 6-8) 0.75 5.82 -92.28 5 5 2 62 239.367 5 ↓

Analogs

37985077
37985077

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Popular Name: N-(cyclobutylmethyl)-1-(1,3,5-trimethylpyrazol-4-yl)methanamine N-(cyclobutylmethyl)-1-(1,3,5-tr…

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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) 1.36 6.04 -42.76 2 3 1 34 208.329 4 ↓
Hi High (pH 8-9.5) 1.36 4.67 -5.63 1 3 0 30 207.321 4 ↓

Analogs

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

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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) 0.92 5.12 -42.3 2 3 1 34 180.275 4 ↓
Hi High (pH 8-9.5) 0.92 3.77 -5.41 1 3 0 30 179.267 4 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 114061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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