UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-N-(cyclobutylmethyl)-N-methyl-1-(2-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) 0.60 4.09 -37.67 3 3 1 44 220.34 5 ↓
Hi High (pH 8-9.5) 0.60 3.63 -3.82 2 3 0 42 219.332 5 ↓
Lo Low (pH 4.5-6) 0.60 4.27 -101.5 4 3 2 45 221.348 5 ↓

Analogs

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Popular Name: (1R)-N-(cyclobutylmethyl)-N-methyl-1-(2-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) 0.60 4.23 -43.1 3 3 1 44 220.34 5 ↓
Hi High (pH 8-9.5) 0.60 3.88 -2.52 2 3 0 42 219.332 5 ↓
Lo Low (pH 4.5-6) 0.60 3.69 -104.02 4 3 2 45 221.348 5 ↓

Analogs

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Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-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) 1.00 4.48 -34.37 3 3 1 44 234.367 5 ↓
Hi High (pH 8-9.5) 1.00 3.76 -3.27 2 3 0 42 233.359 5 ↓
Lo Low (pH 4.5-6) 1.00 4.89 -98.61 4 3 2 45 235.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-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) 1.00 4.12 -35.14 3 3 1 44 234.367 5 ↓
Hi High (pH 8-9.5) 1.00 4.31 -3.56 2 3 0 42 233.359 5 ↓
Lo Low (pH 4.5-6) 1.00 4.81 -105.2 4 3 2 45 235.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-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) 1.00 4.49 -39.19 3 3 1 44 234.367 5 ↓
Hi High (pH 8-9.5) 1.00 4.52 -2.7 2 3 0 42 233.359 5 ↓
Lo Low (pH 4.5-6) 1.00 4.91 -105.71 4 3 2 45 235.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-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) 1.00 4.31 -38.18 3 3 1 44 234.367 5 ↓
Hi High (pH 8-9.5) 1.00 4.3 -2.35 2 3 0 42 233.359 5 ↓
Lo Low (pH 4.5-6) 1.00 4.03 -106.28 4 3 2 45 235.375 5 ↓

Analogs

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Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-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) 1.54 5.27 -33.74 3 3 1 44 248.394 6 ↓
Hi High (pH 8-9.5) 1.54 6.81 -30.66 3 3 1 43 248.394 6 ↓
Hi High (pH 8-9.5) 1.54 4.98 -2.87 2 3 0 42 247.386 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-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) 1.54 5.47 -43.12 3 3 1 44 248.394 6 ↓
Hi High (pH 8-9.5) 1.54 6.91 -28.54 3 3 1 43 248.394 6 ↓
Hi High (pH 8-9.5) 1.54 5.27 -2.52 2 3 0 42 247.386 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-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) 1.54 5.37 -38.41 3 3 1 44 248.394 6 ↓
Hi High (pH 8-9.5) 1.54 7.05 -30.76 3 3 1 43 248.394 6 ↓
Hi High (pH 8-9.5) 1.54 5.21 -2.99 2 3 0 42 247.386 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N1-(cyclobutylmethyl)-N1-methyl-1-(2-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) 1.54 5.19 -37.48 3 3 1 44 248.394 6 ↓
Hi High (pH 8-9.5) 1.54 4.78 -2.43 2 3 0 42 247.386 6 ↓
Hi High (pH 8-9.5) 1.54 6.71 -27.94 3 3 1 43 248.394 6 ↓

Analogs

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Popular Name: 1-(5-bromo-2-pyridyl)-N-(cyclobutylmethyl)methanamine 1-(5-bromo-2-pyridyl)-N-(cyclobu…

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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) 2.35 6.1 -41.27 2 2 1 29 256.167 4 ↓
Hi High (pH 8-9.5) 2.35 4.73 -3.51 1 2 0 25 255.159 4 ↓

Analogs

37985062
37985062

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Popular Name: N-(cyclobutylmethyl)-1-(2-pyridyl)methanamine N-(cyclobutylmethyl)-1-(2-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) 1.37 5.5 -37.29 2 2 1 29 177.271 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(cyclobutylmethyl)-1-(2-pyridyl)ethanamine (1S)-N-(cyclobutylmethyl)-1-(2-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) 1.93 6.28 -33.2 2 2 1 29 191.298 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(cyclobutylmethyl)-1-(2-pyridyl)ethanamine (1R)-N-(cyclobutylmethyl)-1-(2-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) 1.93 6.28 -33.34 2 2 1 29 191.298 4 ↓

Analogs

44518761
44518761
45630601
45630601
45630603
45630603

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Popular Name: N-(cyclobutylmethyl)-1-(4-methoxy-3,5-dimethyl-2-pyridyl)methanamine N-(cyclobutylmethyl)-1-(4-methox…

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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 6.04 -38.73 2 3 1 39 235.351 5 ↓

Parameters Provided:

ring.id = 217221
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 = 217221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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