UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(2-pyridyl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-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) 1.44 7.12 -26.87 3 3 1 43 260.405 3 ↓
Mid Mid (pH 6-8) 1.44 5.52 -43.29 3 3 1 44 260.405 3 ↓

Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(2-pyridyl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-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) 1.44 6.87 -27.53 3 3 1 43 260.405 3 ↓
Mid Mid (pH 6-8) 1.44 5.51 -38.49 3 3 1 44 260.405 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-pyridyl)propan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 1.85 7.43 -29.99 3 3 1 43 274.432 3 ↓
Mid Mid (pH 6-8) 1.85 5.81 -35.69 3 3 1 44 274.432 3 ↓
Lo Low (pH 4.5-6) 1.85 6.28 -100.82 4 3 2 45 275.44 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-pyridyl)propan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 1.85 7.52 -27.96 3 3 1 43 274.432 3 ↓
Mid Mid (pH 6-8) 1.85 6.02 -43.95 3 3 1 44 274.432 3 ↓
Lo Low (pH 4.5-6) 1.85 6.07 -107.48 4 3 2 45 275.44 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-pyridyl)propan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 1.85 7.53 -30.14 3 3 1 43 274.432 3 ↓
Mid Mid (pH 6-8) 1.85 6.03 -44.01 3 3 1 44 274.432 3 ↓
Lo Low (pH 4.5-6) 1.85 5.72 -101.63 4 3 2 45 275.44 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-pyridyl)propan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 1.85 7.37 -27.32 3 3 1 43 274.432 3 ↓
Mid Mid (pH 6-8) 1.85 5.2 -44.12 3 3 1 44 274.432 3 ↓
Lo Low (pH 4.5-6) 1.85 5.92 -108.65 4 3 2 45 275.44 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-pyridyl)butan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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 8.19 -30.22 3 3 1 43 288.459 4 ↓
Mid Mid (pH 6-8) 2.38 6.67 -34.42 3 3 1 44 288.459 4 ↓
Lo Low (pH 4.5-6) 2.38 7.04 -101.25 4 3 2 45 289.467 4 ↓

Analogs

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Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-pyridyl)butan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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 8.3 -28.16 3 3 1 43 288.459 4 ↓
Mid Mid (pH 6-8) 2.38 6.91 -43.49 3 3 1 44 288.459 4 ↓
Lo Low (pH 4.5-6) 2.38 6.92 -108.17 4 3 2 45 289.467 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-pyridyl)butan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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 8.34 -30.4 3 3 1 43 288.459 4 ↓
Mid Mid (pH 6-8) 2.38 6.57 -39.68 3 3 1 44 288.459 4 ↓
Lo Low (pH 4.5-6) 2.38 6.5 -101.29 4 3 2 45 289.467 4 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(2-pyridyl)butan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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 8.11 -27.67 3 3 1 43 288.459 4 ↓
Mid Mid (pH 6-8) 2.38 6.63 -37.4 3 3 1 44 288.459 4 ↓
Lo Low (pH 4.5-6) 2.38 6.78 -109.19 4 3 2 45 289.467 4 ↓

Analogs

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Popular Name: 8-[(3,6-dichloro-2-pyridyl)methyl]-8-azaspiro[4.5]decane 8-[(3,6-dichloro-2-pyridyl)methy…

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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) 4.49 9.19 -31.99 1 2 1 17 300.253 2 ↓
Hi High (pH 8-9.5) 4.49 6.95 -3.42 0 2 0 16 299.245 2 ↓

Analogs

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Popular Name: 6-(8-azaspiro[4.5]decan-8-ylmethyl)-5-chloro-pyridin-2-amine 6-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 3.30 7.5 -30.01 3 3 1 43 280.823 2 ↓

Analogs

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Popular Name: 6-(8-azaspiro[4.5]decan-8-ylmethyl)-5-chloro-N-methyl-pyridin-2-amine 6-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 3.67 8.96 -29.34 2 3 1 29 294.85 3 ↓

Analogs

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Popular Name: 6-(8-azaspiro[4.5]decan-8-ylmethyl)-5-chloro-N-ethyl-pyridin-2-amine 6-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 4.05 9.76 -29.02 2 3 1 29 308.877 4 ↓

Analogs

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Popular Name: [6-(8-azaspiro[4.5]decan-8-ylmethyl)-5-chloro-2-pyridyl]hydrazine [6-(8-azaspiro[4.5]decan-8-ylmet…

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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) 3.06 7.4 -29.98 4 4 1 55 295.838 3 ↓

Parameters Provided:

ring.id = 317429
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 = 317429 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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