UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,8R)-N-[(1S)-3-(4-methoxyphenyl)-1-methyl-propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1S)-3-(4-methoxyphen…

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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) 3.35 6.58 -42.04 2 3 1 29 289.443 6 ↓
Lo Low (pH 4.5-6) 3.35 9.07 -111.47 3 3 2 30 290.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[(1R)-3-(4-methoxyphenyl)-1-methyl-propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1R)-3-(4-methoxyphen…

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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) 3.35 6.98 -42.39 2 3 1 29 289.443 6 ↓
Lo Low (pH 4.5-6) 3.35 9.46 -111.33 3 3 2 30 290.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(1S)-3-(4-methoxyphenyl)-1-methyl-propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[(1S)-3-(4-methoxyphen…

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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) 3.35 6.57 -43.24 2 3 1 29 289.443 6 ↓
Lo Low (pH 4.5-6) 3.35 9.08 -113.5 3 3 2 30 290.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(1R)-3-(4-methoxyphenyl)-1-methyl-propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[(1R)-3-(4-methoxyphen…

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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) 3.35 6.43 -43.46 2 3 1 29 289.443 6 ↓
Lo Low (pH 4.5-6) 3.35 8.94 -112.79 3 3 2 30 290.451 6 ↓

Analogs

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Popular Name: (1R,8R)-N-[(1S)-1,3-dimethyl-3-phenyl-butyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1S)-1,3-dimethyl-3-p…

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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) 4.01 8.33 -38.04 2 2 1 20 287.471 5 ↓
Lo Low (pH 4.5-6) 4.01 10.82 -107.97 3 2 2 21 288.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[(1R)-1,3-dimethyl-3-phenyl-butyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1R)-1,3-dimethyl-3-p…

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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) 4.01 8.43 -37.2 2 2 1 20 287.471 5 ↓
Lo Low (pH 4.5-6) 4.01 10.92 -106.94 3 2 2 21 288.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(1S)-1,3-dimethyl-3-phenyl-butyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[(1S)-1,3-dimethyl-3-p…

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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) 4.01 8 -38.03 2 2 1 20 287.471 5 ↓
Lo Low (pH 4.5-6) 4.01 10.5 -108.18 3 2 2 21 288.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(1R)-1,3-dimethyl-3-phenyl-butyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[(1R)-1,3-dimethyl-3-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.01 7.5 -41.34 2 2 1 20 287.471 5 ↓
Lo Low (pH 4.5-6) 4.01 10 -111.33 3 2 2 21 288.479 5 ↓

Parameters Provided:

ring.id = 564858
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 = 564858 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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