UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1S)-N-[(1S)-1-(1-methyl-4-piper…

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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) 2.12 9.39 -100.55 3 5 2 51 289.427 4 ↓
Hi High (pH 8-9.5) 2.12 8.37 -42.35 2 5 1 47 288.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1R)-N-[(1S)-1-(1-methyl-4-piper…

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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) 2.12 9.18 -100.66 3 5 2 51 289.427 4 ↓
Hi High (pH 8-9.5) 2.12 8.45 -43.16 2 5 1 47 288.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-(1-methyl-4-piperidyl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1S)-N-[(1R)-1-(1-methyl-4-piper…

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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) 2.12 9.27 -95.95 3 5 2 51 289.427 4 ↓
Hi High (pH 8-9.5) 2.12 8.5 -38.15 2 5 1 47 288.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1R)-1-(1-methyl-4-piperidyl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1R)-N-[(1R)-1-(1-methyl-4-piper…

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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) 2.12 9.48 -99.94 3 5 2 51 289.427 4 ↓
Hi High (pH 8-9.5) 2.12 8.45 -45.35 2 5 1 47 288.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-ethyl-4-piperidyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine (1R)-1-(1-ethyl-4-piperidyl)-N-(…

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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) 1.94 9.71 -107.97 3 5 2 51 289.427 5 ↓
Hi High (pH 8-9.5) 1.94 8.6 -43.08 2 5 1 47 288.419 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-ethyl-4-piperidyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine (1S)-1-(1-ethyl-4-piperidyl)-N-(…

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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) 1.94 9.74 -108.48 3 5 2 51 289.427 5 ↓
Hi High (pH 8-9.5) 1.94 8.67 -42.31 2 5 1 47 288.419 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-methyl-4-piperidyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine (1S)-1-(1-methyl-4-piperidyl)-N-…

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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) 1.56 9.1 -108.3 3 5 2 51 275.4 4 ↓
Hi High (pH 8-9.5) 1.56 8.02 -43.46 2 5 1 47 274.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-methyl-4-piperidyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine (1R)-1-(1-methyl-4-piperidyl)-N-…

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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) 1.56 9.19 -110.67 3 5 2 51 275.4 4 ↓
Hi High (pH 8-9.5) 1.56 8.18 -46.43 2 5 1 47 274.392 4 ↓

Parameters Provided:

ring.id = 125532
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 = 125532 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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