UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[[(2S)-tetrahydrofuran-2-yl 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexah…

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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) 0.88 2.8 -39.4 2 4 1 38 255.382 5 ↓
Hi High (pH 8-9.5) 0.88 1.37 -4.37 1 4 0 34 254.374 5 ↓
Lo Low (pH 4.5-6) 0.88 5.02 -114.92 3 4 2 40 256.39 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.88 2.97 -39.42 2 4 1 38 255.382 5 ↓
Hi High (pH 8-9.5) 0.88 1.54 -4.07 1 4 0 34 254.374 5 ↓
Lo Low (pH 4.5-6) 0.88 4.99 -116.58 3 4 2 40 256.39 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.88 2.96 -39.4 2 4 1 38 255.382 5 ↓
Hi High (pH 8-9.5) 0.88 1.52 -4.17 1 4 0 34 254.374 5 ↓
Lo Low (pH 4.5-6) 0.88 5.01 -116.73 3 4 2 40 256.39 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.88 2.78 -39.41 2 4 1 38 255.382 5 ↓
Hi High (pH 8-9.5) 0.88 1.34 -4.51 1 4 0 34 254.374 5 ↓
Lo Low (pH 4.5-6) 0.88 5.03 -114.86 3 4 2 40 256.39 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.56 3.5 -38.72 2 4 1 38 269.409 5 ↓
Hi High (pH 8-9.5) 1.56 2.24 -3.8 1 4 0 34 268.401 5 ↓
Lo Low (pH 4.5-6) 1.56 5.72 -116.98 3 4 2 40 270.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.56 3.22 -37.83 2 4 1 38 269.409 5 ↓
Hi High (pH 8-9.5) 1.56 2.03 -3.4 1 4 0 34 268.401 5 ↓
Lo Low (pH 4.5-6) 1.56 5.44 -113.84 3 4 2 40 270.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.56 3.23 -38.15 2 4 1 38 269.409 5 ↓
Hi High (pH 8-9.5) 1.56 1.99 -3.94 1 4 0 34 268.401 5 ↓
Lo Low (pH 4.5-6) 1.56 5.46 -114.49 3 4 2 40 270.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.56 3.48 -38.24 2 4 1 38 269.409 5 ↓
Hi High (pH 8-9.5) 1.56 2.59 -2.81 1 4 0 34 268.401 5 ↓
Lo Low (pH 4.5-6) 1.56 5.7 -115.73 3 4 2 40 270.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[[(2S)-tetrahydrofuran (2S)-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) 1.21 3.78 -38.01 2 4 1 38 269.409 5 ↓
Hi High (pH 8-9.5) 1.21 2.37 -3.61 1 4 0 34 268.401 5 ↓
Lo Low (pH 4.5-6) 1.21 5.64 -115.5 3 4 2 40 270.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[[(2S)-tetrahydrofuran (2R)-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) 1.21 3.64 -38.08 2 4 1 38 269.409 5 ↓
Hi High (pH 8-9.5) 1.21 3.16 -4 1 4 0 34 268.401 5 ↓
Lo Low (pH 4.5-6) 1.21 5.47 -111.64 3 4 2 40 270.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[[(2R)-tetrahydrofuran (2S)-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) 1.21 3.79 -38.49 2 4 1 38 269.409 5 ↓
Hi High (pH 8-9.5) 1.21 2.47 -3.16 1 4 0 34 268.401 5 ↓
Lo Low (pH 4.5-6) 1.21 5.58 -114.07 3 4 2 40 270.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-[[(2R)-tetrahydrofuran (2R)-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) 1.21 3.64 -37.69 2 4 1 38 269.409 5 ↓
Hi High (pH 8-9.5) 1.21 3.26 -2.76 1 4 0 34 268.401 5 ↓
Lo Low (pH 4.5-6) 1.21 5.48 -112.85 3 4 2 40 270.417 5 ↓

Parameters Provided:

ring.id = 58637
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 = 58637 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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