UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12536613
12536613
12536614
12536614
12536615
12536615

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(1R)-1-(2-pyridyl)ethyl]…

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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) 2.24 7.39 -9.72 1 3 0 42 284.384 3 ↓
Lo Low (pH 4.5-6) 2.24 7.73 -40.24 2 3 1 43 285.392 3 ↓

Analogs

12536614
12536614
12536615
12536615
12536612
12536612

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(1S)-1-(2-pyridyl)ethyl]…

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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) 2.24 7.39 -9.67 1 3 0 42 284.384 3 ↓
Lo Low (pH 4.5-6) 2.24 7.73 -41.26 2 3 1 43 285.392 3 ↓

Analogs

12536615
12536615
12536612
12536612
12536613
12536613

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(1R)-1-(2-pyridyl)ethyl]…

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) 2.24 7.41 -9.48 1 3 0 42 284.384 3 ↓
Lo Low (pH 4.5-6) 2.24 7.75 -40.57 2 3 1 43 285.392 3 ↓

Analogs

12536612
12536612
12536613
12536613
12536614
12536614

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(1S)-1-(2-pyridyl)ethyl]…

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) 2.24 7.41 -9.55 1 3 0 42 284.384 3 ↓
Lo Low (pH 4.5-6) 2.24 7.75 -39.9 2 3 1 43 285.392 3 ↓

Analogs

12536974
12536974

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-pyridylmethyl)-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-(2-pyridylmethyl)-2,3-dih…

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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) 1.69 6.3 -10.75 1 3 0 42 270.357 3 ↓
Lo Low (pH 4.5-6) 1.69 6.58 -38.89 2 3 1 43 271.365 3 ↓

Analogs

12536973
12536973

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-pyridylmethyl)-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-(2-pyridylmethyl)-2,3-dih…

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) 1.69 6.3 -9.73 1 3 0 42 270.357 3 ↓
Lo Low (pH 4.5-6) 1.69 6.58 -39.63 2 3 1 43 271.365 3 ↓

Analogs

12537166
12537166
12537167
12537167
12537168
12537168

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-methyl-N-[(1R)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-6-methyl-N-[(1R)-1-(2-pyrid…

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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) 2.67 8.08 -9.02 1 3 0 42 298.411 3 ↓
Lo Low (pH 4.5-6) 2.67 8.42 -39.14 2 3 1 43 299.419 3 ↓

Analogs

12537167
12537167
12537168
12537168
12537165
12537165

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-methyl-N-[(1S)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-6-methyl-N-[(1S)-1-(2-pyrid…

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) 2.67 8.08 -8.9 1 3 0 42 298.411 3 ↓
Lo Low (pH 4.5-6) 2.67 8.42 -39.75 2 3 1 43 299.419 3 ↓

Analogs

12537168
12537168
12537165
12537165
12537166
12537166

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-methyl-N-[(1R)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-6-methyl-N-[(1R)-1-(2-pyrid…

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) 2.67 8.07 -8.78 1 3 0 42 298.411 3 ↓
Lo Low (pH 4.5-6) 2.67 8.41 -39.44 2 3 1 43 299.419 3 ↓

Analogs

12537165
12537165
12537166
12537166
12537167
12537167

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-methyl-N-[(1S)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-6-methyl-N-[(1S)-1-(2-pyrid…

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) 2.67 8.07 -9.61 1 3 0 42 298.411 3 ↓
Lo Low (pH 4.5-6) 2.67 8.41 -39.96 2 3 1 43 299.419 3 ↓

Parameters Provided:

ring.id = 103546
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 = 103546 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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