UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(2,2-dimethylpropanoylamino)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-methyl-thiophe 5-(2,2-dimethylpropanoylamino)-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) 2.95 7.94 -39.15 3 5 1 63 350.508 4 ↓
Hi High (pH 8-9.5) 2.95 5.42 -8.84 2 5 0 61 349.5 4 ↓

Analogs

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Popular Name: 5-(2,2-dimethylpropanoylamino)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-methyl-thiophe 5-(2,2-dimethylpropanoylamino)-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) 2.95 6.99 -39.26 3 5 1 63 350.508 4 ↓
Hi High (pH 8-9.5) 2.95 4.48 -9.43 2 5 0 61 349.5 4 ↓

Analogs

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Popular Name: 4-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-methyl-thiophene-2-carboxamide 4-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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) 1.20 4.3 -38.89 4 4 1 60 266.39 2 ↓
Lo Low (pH 4.5-6) 1.20 4.1 -87.68 5 4 2 61 267.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-methyl-thiophene-2-carboxamide 4-amino-N-[(1S,8R)-2,3,5,6,7,8-h…

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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) 1.20 3.96 -39.03 4 4 1 60 266.39 2 ↓
Lo Low (pH 4.5-6) 1.20 3.76 -88.12 5 4 2 61 267.398 2 ↓

Analogs

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Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]thiophene-2-carboxamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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) 0.98 3.63 -37.9 4 4 1 60 252.363 2 ↓
Lo Low (pH 4.5-6) 0.98 3.48 -82.59 5 4 2 61 253.371 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]thiophene-2-carboxamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-h…

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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) 0.98 3.31 -38.07 4 4 1 60 252.363 2 ↓
Lo Low (pH 4.5-6) 0.98 3.14 -82.93 5 4 2 61 253.371 2 ↓

Analogs

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Popular Name: 5-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]thiophene-2-carboxylic 5-[[(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) 1.38 6.35 -67.7 2 5 0 74 280.349 3 ↓

Analogs

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Popular Name: 5-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]thiophene-2-carboxylic 5-[[(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) 1.38 6.01 -67.21 2 5 0 74 280.349 3 ↓

Analogs

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Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.38 4.57 -41.87 3 4 1 54 291.396 2 ↓

Analogs

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Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.38 4.23 -41.99 3 4 1 54 291.396 2 ↓

Analogs

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Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.65 5.35 -41.02 3 4 1 54 305.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.65 5.01 -41.25 3 4 1 54 305.423 3 ↓

Parameters Provided:

ring.id = 465394
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 = 465394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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