UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-(3-pyrrolidin-1-ylpropyl)piperazine (2S,6R)-2,6-dimethyl-1-(3-pyrrol…

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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 4.7 -87.92 3 3 2 24 227.396 4 ↓
Hi High (pH 8-9.5) 1.00 3.37 -33.01 2 3 1 20 226.388 4 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-1-(3-pyrrolidin-1-ylpropyl)piperazine (2S,6S)-2,6-dimethyl-1-(3-pyrrol…

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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 4.92 -82.56 3 3 2 24 227.396 4 ↓
Hi High (pH 8-9.5) 1.00 3.74 -32.74 2 3 1 20 226.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-1-(3-pyrrolidin-1-ylpropyl)piperazine (2R,6R)-2,6-dimethyl-1-(3-pyrrol…

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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 4.92 -82.76 3 3 2 24 227.396 4 ↓
Hi High (pH 8-9.5) 1.00 3.76 -32.82 2 3 1 20 226.388 4 ↓

Analogs

41246227
41246227
19365743
19365743
20270249
20270249

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Popular Name: 1-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazine 1-methyl-4-(3-pyrrolidin-1-ylpro…

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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) 0.94 6.14 -79.5 2 3 2 12 213.369 4 ↓
Mid Mid (pH 6-8) 0.94 6.02 -97.56 2 3 2 12 213.369 4 ↓
Mid Mid (pH 6-8) 0.94 3.77 -33.15 1 3 1 11 212.361 4 ↓

Analogs

41225823
41225823
19365743
19365743

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Popular Name: 1-ethyl-4-(3-pyrrolidin-1-ylpropyl)piperazine 1-ethyl-4-(3-pyrrolidin-1-ylprop…

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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) 1.31 6.82 -79.17 2 3 2 12 227.396 5 ↓
Hi High (pH 8-9.5) 1.31 4.54 -32.93 1 3 1 11 226.388 5 ↓
Mid Mid (pH 6-8) 1.31 6.81 -97.95 2 3 2 12 227.396 5 ↓

Analogs

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Popular Name: 4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]butan-1-amine 4-[4-(3-pyrrolidin-1-ylpropyl)pi…

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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) 0.28 5.75 -152.95 5 4 3 40 271.473 8 ↓
Hi High (pH 8-9.5) 0.28 3.48 -81.36 4 4 2 39 270.465 8 ↓
Mid Mid (pH 6-8) 0.28 5.75 -159.75 5 4 3 40 271.473 8 ↓

Analogs

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Popular Name: 5-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentan-1-amine 5-[4-(3-pyrrolidin-1-ylpropyl)pi…

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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) 0.79 6.53 -147.37 5 4 3 40 285.5 9 ↓
Hi High (pH 8-9.5) 0.79 4.26 -80.73 4 4 2 39 284.492 9 ↓

Analogs

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Popular Name: (3S)-3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentan-1-amine (3S)-3-[4-(3-pyrrolidin-1-ylprop…

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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 5.77 -171 5 4 3 40 285.5 8 ↓
Hi High (pH 8-9.5) 0.88 3.95 -83.15 4 4 2 39 284.492 8 ↓
Hi High (pH 8-9.5) 0.88 3.55 -32.54 3 4 1 37 283.484 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentan-1-amine (3R)-3-[4-(3-pyrrolidin-1-ylprop…

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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 5.73 -171.82 5 4 3 40 285.5 8 ↓
Hi High (pH 8-9.5) 0.88 3.61 -32.95 3 4 1 37 283.484 8 ↓
Hi High (pH 8-9.5) 0.88 3.98 -82.93 4 4 2 39 284.492 8 ↓

Analogs

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Popular Name: 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoic 3-[4-(3-pyrrolidin-1-ylpropyl)pi…

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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) 0.45 7.5 -83.49 2 5 1 52 270.397 7 ↓
Hi High (pH 8-9.5) 0.45 5.22 -66.77 1 5 0 51 269.389 7 ↓

Parameters Provided:

ring.id = 256252
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 = 256252 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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