UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N3-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,5-dimethyl-pyrazole-3,4-diamine N3-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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) 0.54 4.2 -39.23 4 5 1 60 236.343 2 ↓
Mid Mid (pH 6-8) 0.54 4.32 -78.72 5 5 2 62 237.351 2 ↓

Analogs

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Popular Name: N3-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,5-dimethyl-pyrazole-3,4-diamine N3-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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) 0.54 3.54 -41.58 4 5 1 60 236.343 2 ↓
Mid Mid (pH 6-8) 0.54 3.66 -80.8 5 5 2 62 237.351 2 ↓

Analogs

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Popular Name: (1R,8R)-N-(2,5-dimethyl-4-nitro-pyrazol-3-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(2,5-dimethyl-4-nitro-…

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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) 1.01 7.14 -40.64 2 7 1 80 266.325 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(2,5-dimethyl-4-nitro-pyrazol-3-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(2,5-dimethyl-4-nitro-…

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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) 1.01 6.36 -45.45 2 7 1 80 266.325 3 ↓

Parameters Provided:

ring.id = 588601
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 = 588601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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