UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]triazol-4-yl]-N-me 1-[1-[2-[(4aS,7aS)-3,4a,5,6,7,7a…

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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) 0.41 1.91 -44.86 2 6 1 60 266.369 5 ↓
Hi High (pH 8-9.5) 0.41 0.45 -8.93 1 6 0 55 265.361 5 ↓
Mid Mid (pH 6-8) 0.41 4.12 -98.33 3 6 2 61 267.377 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]triazol-4-yl]-N-me 1-[1-[2-[(4aS,7aR)-3,4a,5,6,7,7a…

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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) 0.41 2.04 -44.31 2 6 1 60 266.369 5 ↓
Hi High (pH 8-9.5) 0.41 0.59 -8.52 1 6 0 55 265.361 5 ↓
Mid Mid (pH 6-8) 0.41 4.11 -99.61 3 6 2 61 267.377 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]triazol-4-yl]meth N-[[1-[2-[(4aS,7aS)-3,4a,5,6,7,7…

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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) 0.78 2.77 -44.13 2 6 1 60 280.396 6 ↓
Hi High (pH 8-9.5) 0.78 1.39 -8.72 1 6 0 55 279.388 6 ↓
Mid Mid (pH 6-8) 0.78 4.98 -98.14 3 6 2 61 281.404 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]triazol-4-yl]meth N-[[1-[2-[(4aS,7aR)-3,4a,5,6,7,7…

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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) 0.78 2.9 -43.6 2 6 1 60 280.396 6 ↓
Hi High (pH 8-9.5) 0.78 1.52 -8.34 1 6 0 55 279.388 6 ↓
Mid Mid (pH 6-8) 0.78 4.99 -99.46 3 6 2 61 281.404 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]triazol-4-yl]meth N-[[1-[2-[(4aS,7aS)-3,4a,5,6,7,7…

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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) 1.29 3.52 -44.95 2 6 1 60 294.423 7 ↓
Mid Mid (pH 6-8) 1.29 5.74 -99.43 3 6 2 61 295.431 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]triazol-4-yl]meth N-[[1-[2-[(4aS,7aR)-3,4a,5,6,7,7…

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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) 1.29 3.65 -44.39 2 6 1 60 294.423 7 ↓
Mid Mid (pH 6-8) 1.29 5.73 -100.76 3 6 2 61 295.431 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]triazol-4-yl]meth N-[[1-[2-[(4aS,7aS)-3,4a,5,6,7,7…

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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) 1.08 3.28 -42.17 2 6 1 60 294.423 6 ↓
Hi High (pH 8-9.5) 1.08 2.07 -8.45 1 6 0 55 293.415 6 ↓
Mid Mid (pH 6-8) 1.08 5.51 -97.58 3 6 2 61 295.431 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]triazol-4-yl]meth N-[[1-[2-[(4aS,7aR)-3,4a,5,6,7,7…

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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) 1.08 3.41 -41.6 2 6 1 60 294.423 6 ↓
Hi High (pH 8-9.5) 1.08 2.21 -8.04 1 6 0 55 293.415 6 ↓
Mid Mid (pH 6-8) 1.08 5.51 -98.88 3 6 2 61 295.431 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]triazol-4-yl]methana [1-[2-[(4aS,7aS)-3,4a,5,6,7,7a-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) 0.03 0.03 -50.09 3 6 1 71 252.342 4 ↓
Hi High (pH 8-9.5) 0.03 -0.37 -9.24 2 6 0 69 251.334 4 ↓
Mid Mid (pH 6-8) 0.03 2.25 -102.95 4 6 2 72 253.35 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethyl]triazol-4-yl]methana [1-[2-[(4aS,7aR)-3,4a,5,6,7,7a-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) 0.03 0.17 -49.57 3 6 1 71 252.342 4 ↓
Hi High (pH 8-9.5) 0.03 -0.24 -8.78 2 6 0 69 251.334 4 ↓
Mid Mid (pH 6-8) 0.03 2.25 -104.24 4 6 2 72 253.35 4 ↓

Parameters Provided:

ring.id = 253459
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 = 253459 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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