UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1'R,5'S,6'S,8'R)-4-propanoyl-6',8'-bis(p-tolyl)spiro[1,3,4-thiadiazole-5,9'-7-azabicyclo[3.3.1]n N-[(1'R,5'S,6'S,8'R)-4-propanoyl…

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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) 6.20 13.32 -10.58 2 6 0 74 504.7 5 ↓
Mid Mid (pH 6-8) 6.20 13.85 -33.32 3 6 0 78 505.708 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1'R,5'S,6'R,8'S)-4-propanoyl-6',8'-bis(p-tolyl)spiro[1,3,4-thiadiazole-5,9'-7-azabicyclo[3.3.1]n N-[(1'R,5'S,6'R,8'S)-4-propanoyl…

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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) 6.20 9.77 -15.93 2 6 0 74 504.7 5 ↓
Mid Mid (pH 6-8) 6.20 13.43 -40.56 3 6 1 78 505.708 5 ↓

Analogs

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Popular Name: N-[(1'R,5'S,6'S,8'R)-6',8'-bis(4-chlorophenyl)-4-propanoyl-spiro[1,3,4-thiadiazole-5,9'-7-azabicyclo N-[(1'R,5'S,6'S,8'R)-6',8'-bis(4…

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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) 6.66 13 -10.83 2 6 0 74 545.536 5 ↓
Lo Low (pH 4.5-6) 6.66 13.54 -33.91 3 6 0 78 546.544 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1'R,5'S,6'R,8'S)-6',8'-bis(4-chlorophenyl)-4-propanoyl-spiro[1,3,4-thiadiazole-5,9'-7-azabicyclo N-[(1'R,5'S,6'R,8'S)-6',8'-bis(4…

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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) 6.66 9.68 -13.99 2 6 0 74 545.536 5 ↓
Lo Low (pH 4.5-6) 6.66 13.11 -29.39 3 6 0 78 546.544 5 ↓

Analogs

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Popular Name: N-[(1'R,5'S,6'S,8'R)-4-acetyl-6',8'-bis(4-fluorophenyl)spiro[1,3,4-thiadiazole-5,9'-7-azabicyclo[3.3 N-[(1'R,5'S,6'S,8'R)-4-acetyl-6'…

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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) 3.95 10.5 -12.69 2 6 0 74 484.572 3 ↓
Mid Mid (pH 6-8) 3.95 11.04 -37.06 3 6 0 78 485.58 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1'R,5'S,6'R,8'S)-4-acetyl-6',8'-bis(4-fluorophenyl)spiro[1,3,4-thiadiazole-5,9'-7-azabicyclo[3.3 N-[(1'R,5'S,6'R,8'S)-4-acetyl-6'…

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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) 3.95 7.41 -16.31 2 6 0 74 484.572 3 ↓
Mid Mid (pH 6-8) 3.95 10.62 -32 3 6 0 78 485.58 3 ↓

Analogs

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Popular Name: N-[(1'R,5'S,6'S,8'R)-6',8'-diphenyl-4,7'-di(propanoyl)spiro[1,3,4-thiadiazole-5,9'-7-azabicyclo[3.3. N-[(1'R,5'S,6'S,8'R)-6',8'-diphe…

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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) 5.75 12.75 -12.69 1 7 0 82 532.71 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1'R,5'S,6'R,8'S)-6',8'-diphenyl-4,7'-di(propanoyl)spiro[1,3,4-thiadiazole-5,9'-7-azabicyclo[3.3. N-[(1'R,5'S,6'R,8'S)-6',8'-diphe…

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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) 5.75 12.66 -14.99 1 7 0 82 532.71 6 ↓

Parameters Provided:

ring.id = 366081
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 = 366081 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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