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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1-dioxo-thiolan-3-ami (3R,4S)-4-[(9aR)-1,3,4,5,7,8,9,9…

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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) -0.99 0.98 -43.13 3 5 1 68 274.41 1 ↓
Hi High (pH 8-9.5) -0.99 -0.59 -10.13 2 5 0 67 273.402 1 ↓
Mid Mid (pH 6-8) -0.99 1.74 -122.79 4 5 2 69 275.418 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1-dioxo-thiolan-3-ami (3R,4S)-4-[(9aS)-1,3,4,5,7,8,9,9…

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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) -0.99 0.89 -41.57 3 5 1 68 274.41 1 ↓
Hi High (pH 8-9.5) -0.99 -1.26 -9.81 2 5 0 67 273.402 1 ↓
Mid Mid (pH 6-8) -0.99 1.32 -124.56 4 5 2 69 275.418 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1-dioxo-thiolan-3-yl]me [(3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-…

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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) -0.71 1.34 -122.71 4 5 2 69 289.445 2 ↓
Hi High (pH 8-9.5) -0.71 0.54 -41.08 3 5 1 68 288.437 2 ↓
Hi High (pH 8-9.5) -0.71 -0.21 -62.38 3 5 1 68 288.437 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1-dioxo-thiolan-3-yl]me [(3S)-3-[(9aS)-1,3,4,5,7,8,9,9a-…

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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) -0.71 0.92 -122.15 4 5 2 69 289.445 2 ↓
Hi High (pH 8-9.5) -0.71 -0.76 -63.52 3 5 1 68 288.437 2 ↓
Hi High (pH 8-9.5) -0.71 0.95 -41.89 3 5 1 68 288.437 2 ↓

Parameters Provided:

ring.id = 313099
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 = 313099 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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