UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(benzyloxymethyl)-2-[[(1R)-1-(diisopropylamino)ethyl]amino]-6-methyl-pyridine-3-carboxylic 4-(benzyloxymethyl)-2-[[(1R)-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) 4.24 13.72 -59.83 2 6 0 82 399.535 9 ↓
Hi High (pH 8-9.5) 4.06 10.36 -32.52 2 6 0 79 399.535 10 ↓
Mid Mid (pH 6-8) 4.06 12.9 -66.77 3 6 1 80 400.543 10 ↓

Analogs

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Popular Name: 4-(benzyloxymethyl)-2-[[(1S)-1-(diisopropylamino)ethyl]amino]-6-methyl-pyridine-3-carboxylic 4-(benzyloxymethyl)-2-[[(1S)-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) 4.24 12.71 -61.34 2 6 0 82 399.535 9 ↓
Hi High (pH 8-9.5) 4.06 10.44 -32.24 2 6 0 79 399.535 10 ↓
Mid Mid (pH 6-8) 4.06 12.42 -65.37 3 6 1 80 400.543 10 ↓

Analogs

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Popular Name: (1R)-N1-[4-(benzyloxymethyl)-6-methyl-2-pyridyl]-N1',N1'-diisopropyl-ethane-1,1-diamine (1R)-N1-[4-(benzyloxymethyl)-6-m…

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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) 4.74 11.5 -22.68 2 4 1 42 356.534 8 ↓
Hi High (pH 8-9.5) 4.56 9.07 -5.84 1 4 0 37 355.526 9 ↓
Mid Mid (pH 6-8) 4.56 11.58 -88.21 3 4 2 40 357.542 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N1-[4-(benzyloxymethyl)-6-methyl-2-pyridyl]-N1',N1'-diisopropyl-ethane-1,1-diamine (1S)-N1-[4-(benzyloxymethyl)-6-m…

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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) 4.74 11.42 -26.97 2 4 1 42 356.534 8 ↓
Hi High (pH 8-9.5) 4.56 8.74 -5.96 1 4 0 37 355.526 9 ↓
Mid Mid (pH 6-8) 4.56 11.82 -87.66 3 4 2 40 357.542 9 ↓

Parameters Provided:

ring.id = 197596
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 = 197596 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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