UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(4-methyl-1,2,4-t…

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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) 0.77 7.7 -41.92 2 4 1 47 263.39 3 ↓
Hi High (pH 8-9.5) 0.77 7.19 -11.1 1 4 0 43 262.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(4-methyl-1,2,4-t…

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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) 0.77 8.32 -43.04 2 4 1 47 263.39 3 ↓
Hi High (pH 8-9.5) 0.77 7.33 -12.52 1 4 0 43 262.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(4-methyl-1,2,4-t…

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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) 0.77 8.34 -43.26 2 4 1 47 263.39 3 ↓
Hi High (pH 8-9.5) 0.77 7.32 -12.1 1 4 0 43 262.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(4-methyl-1,2,4-t…

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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) 0.77 7.73 -41.7 2 4 1 47 263.39 3 ↓
Hi High (pH 8-9.5) 0.77 7.35 -12 1 4 0 43 262.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(4-methyl-1,2,4-triazol-…

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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) 0.21 8.02 -49.61 2 4 1 47 249.363 3 ↓
Hi High (pH 8-9.5) 0.21 6.86 -12.66 1 4 0 43 248.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(4-methyl-1,2,4-triazol-…

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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) 0.21 8.02 -48.65 2 4 1 47 249.363 3 ↓
Hi High (pH 8-9.5) 0.21 6.98 -13.06 1 4 0 43 248.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(4,5-dimethyl-1,2,4-tria…

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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) 0.30 7.84 -48.7 2 4 1 47 263.39 3 ↓
Hi High (pH 8-9.5) 0.30 6.69 -11.69 1 4 0 43 262.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(4,5-dimethyl-1,2,4-tria…

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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) 0.30 7.84 -49.61 2 4 1 47 263.39 3 ↓
Hi High (pH 8-9.5) 0.30 6.81 -11.13 1 4 0 43 262.382 3 ↓

Parameters Provided:

ring.id = 210660
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 = 210660 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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