UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(4-pyridyl)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) 1.42 5.13 -41.11 3 3 1 44 248.394 6 ↓
Hi High (pH 8-9.5) 1.42 4.76 -2.63 2 3 0 42 247.386 6 ↓
Lo Low (pH 4.5-6) 1.42 6.89 -126.41 4 3 2 45 249.402 6 ↓

Analogs

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Popular Name: (1R,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(4-pyridyl)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) 1.42 5.09 -43.83 3 3 1 44 248.394 6 ↓
Hi High (pH 8-9.5) 1.42 4.82 -2.32 2 3 0 42 247.386 6 ↓
Lo Low (pH 4.5-6) 1.42 6.59 -121.7 4 3 2 45 249.402 6 ↓

Analogs

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Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(4-pyridyl)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) 1.42 5.21 -44.14 3 3 1 44 248.394 6 ↓
Hi High (pH 8-9.5) 1.42 4.96 -2.95 2 3 0 42 247.386 6 ↓
Lo Low (pH 4.5-6) 1.42 6.69 -121.42 4 3 2 45 249.402 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(4-pyridyl)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) 1.42 5.25 -41.53 3 3 1 44 248.394 6 ↓
Hi High (pH 8-9.5) 1.42 4.9 -2.06 2 3 0 42 247.386 6 ↓
Lo Low (pH 4.5-6) 1.42 7.02 -125.82 4 3 2 45 249.402 6 ↓

Analogs

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Popular Name: (1R)-N-(cyclobutylmethyl)-N-methyl-1-(4-pyridyl)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) 0.48 3.2 -47.03 3 3 1 44 220.34 5 ↓
Hi High (pH 8-9.5) 0.48 2.86 -3.3 2 3 0 42 219.332 5 ↓
Lo Low (pH 4.5-6) 0.48 5.19 -126.27 4 3 2 45 221.348 5 ↓

Analogs

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Popular Name: (1S)-N-(cyclobutylmethyl)-N-methyl-1-(4-pyridyl)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) 0.48 3.25 -47.15 3 3 1 44 220.34 5 ↓
Hi High (pH 8-9.5) 0.48 3.08 -3.41 2 3 0 42 219.332 5 ↓
Lo Low (pH 4.5-6) 0.48 5.3 -125.99 4 3 2 45 221.348 5 ↓

Analogs

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Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(4-pyridyl)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) 0.88 3.54 -45.65 3 3 1 44 234.367 5 ↓
Hi High (pH 8-9.5) 0.88 3.22 -2.78 2 3 0 42 233.359 5 ↓
Lo Low (pH 4.5-6) 0.88 6.21 -124.79 4 3 2 45 235.375 5 ↓

Analogs

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Popular Name: (1R,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(4-pyridyl)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) 0.88 4.37 -43.7 3 3 1 44 234.367 5 ↓
Hi High (pH 8-9.5) 0.88 3.99 -2.69 2 3 0 42 233.359 5 ↓
Lo Low (pH 4.5-6) 0.88 5.88 -120.52 4 3 2 45 235.375 5 ↓

Analogs

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Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(4-pyridyl)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) 0.88 4.33 -43.76 3 3 1 44 234.367 5 ↓
Hi High (pH 8-9.5) 0.88 3.95 -2.75 2 3 0 42 233.359 5 ↓
Lo Low (pH 4.5-6) 0.88 5.79 -120.47 4 3 2 45 235.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(4-pyridyl)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) 0.88 3.19 -44.5 3 3 1 44 234.367 5 ↓
Hi High (pH 8-9.5) 0.88 2.92 -3.91 2 3 0 42 233.359 5 ↓
Lo Low (pH 4.5-6) 0.88 6.1 -125.39 4 3 2 45 235.375 5 ↓

Analogs

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Popular Name: 1-(2-chloro-4-pyridyl)-N-(cyclobutylmethyl)-N-methyl-methanamine 1-(2-chloro-4-pyridyl)-N-(cyclob…

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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) 2.52 7.68 -44.32 1 2 1 17 225.743 4 ↓
Hi High (pH 8-9.5) 2.52 5.33 -3.94 0 2 0 16 224.735 4 ↓

Analogs

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Popular Name: 4-[[cyclobutylmethyl(methyl)amino]methyl]pyridin-2-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) 1.32 6 -39.59 3 3 1 43 206.313 4 ↓
Hi High (pH 8-9.5) 1.32 3.65 -3.96 2 3 0 42 205.305 4 ↓

Analogs

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Popular Name: 4-[[cyclobutylmethyl(methyl)amino]methyl]-N-methyl-pyridin-2-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) 1.70 6.9 -39.7 2 3 1 29 220.34 5 ↓
Hi High (pH 8-9.5) 1.70 4.56 -4.18 1 3 0 28 219.332 5 ↓

Analogs

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Popular Name: 4-[[cyclobutylmethyl(methyl)amino]methyl]-N-ethyl-pyridin-2-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) 2.07 7.71 -39.58 2 3 1 29 234.367 6 ↓
Hi High (pH 8-9.5) 2.07 5.35 -3.79 1 3 0 28 233.359 6 ↓

Analogs

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Popular Name: 4-[[cyclobutylmethyl(methyl)amino]methyl]-N-propyl-pyridin-2-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) 2.57 8.47 -39.49 2 3 1 29 248.394 7 ↓
Hi High (pH 8-9.5) 2.57 6.13 -3.53 1 3 0 28 247.386 7 ↓

Analogs

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Popular Name: N-(cyclobutylmethyl)-1-(2-hydrazino-4-pyridyl)-N-methyl-methanamine N-(cyclobutylmethyl)-1-(2-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) 1.08 5.91 -41.3 4 4 1 55 221.328 5 ↓
Hi High (pH 8-9.5) 1.08 3.55 -5 3 4 0 54 220.32 5 ↓

Analogs

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Popular Name: (1S)-N-(cyclobutylmethyl)-1-(4-pyridyl)ethanamine (1S)-N-(cyclobutylmethyl)-1-(4-p…

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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) 1.81 6.16 -42.66 2 2 1 29 191.298 4 ↓

Analogs

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Popular Name: (1R)-N-(cyclobutylmethyl)-1-(4-pyridyl)ethanamine (1R)-N-(cyclobutylmethyl)-1-(4-p…

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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) 1.81 6.17 -42.62 2 2 1 29 191.298 4 ↓

Analogs

37985054
37985054

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Popular Name: N-(cyclobutylmethyl)-1-(4-pyridyl)methanamine N-(cyclobutylmethyl)-1-(4-pyridy…

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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) 1.25 5.55 -44.83 2 2 1 29 177.271 4 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 217222 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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