UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(pyrimidin-4-ylmethyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine N-(pyrimidin-4-ylmethyl)-1-([1,2…

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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) 0.14 5.24 -16.08 1 6 0 68 240.27 4 ↓
Lo Low (pH 4.5-6) 0.14 6.6 -55.9 2 6 1 73 241.278 4 ↓

Analogs

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

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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) 0.70 5.62 -16.98 1 6 0 68 254.297 4 ↓
Mid Mid (pH 6-8) 0.70 6.91 -50.99 2 6 1 73 255.305 4 ↓

Analogs

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

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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) 0.70 5.73 -17.56 1 6 0 68 254.297 4 ↓
Mid Mid (pH 6-8) 0.70 6.9 -53.1 2 6 1 73 255.305 4 ↓

Analogs

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Popular Name: 1-(2-methylpyrimidin-4-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine 1-(2-methylpyrimidin-4-yl)-N-([1…

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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) 0.23 5.21 -15.85 1 6 0 68 254.297 4 ↓
Lo Low (pH 4.5-6) 0.23 6.56 -56.14 2 6 1 73 255.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 5.7 -19 1 6 0 68 268.324 4 ↓
Mid Mid (pH 6-8) 0.79 6.87 -51.19 2 6 1 73 269.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 5.59 -18.37 1 6 0 68 268.324 4 ↓
Mid Mid (pH 6-8) 0.79 6.86 -53.31 2 6 1 73 269.332 4 ↓

Parameters Provided:

ring.id = 154467
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 = 154467 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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