UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]thiazol-2-yl]-N-methyl-m 1-[4-[[(4aS,8aS)-2,3,4a,5,6,7,8,…

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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) 1.44 3.32 -40.64 2 4 1 42 282.433 4 ↓
Hi High (pH 8-9.5) 1.44 1.87 -5.74 1 4 0 37 281.425 4 ↓
Mid Mid (pH 6-8) 1.44 5.56 -91.28 3 4 2 43 283.441 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]thiazol-2-yl]-N-methyl-m 1-[4-[[(4aS,8aR)-2,3,4a,5,6,7,8,…

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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) 1.44 2.97 -39.33 2 4 1 42 282.433 4 ↓
Hi High (pH 8-9.5) 1.44 1.53 -5.66 1 4 0 37 281.425 4 ↓
Mid Mid (pH 6-8) 1.44 5.18 -91.84 3 4 2 43 283.441 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]thiazol-2-yl]methyl]eth N-[[4-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 1.81 4.18 -39.68 2 4 1 42 296.46 5 ↓
Hi High (pH 8-9.5) 1.81 2.81 -5.54 1 4 0 37 295.452 5 ↓
Mid Mid (pH 6-8) 1.81 6.42 -90.86 3 4 2 43 297.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]thiazol-2-yl]methyl]eth N-[[4-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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) 1.81 3.83 -38.43 2 4 1 42 296.46 5 ↓
Hi High (pH 8-9.5) 1.81 2.46 -5.42 1 4 0 37 295.452 5 ↓
Mid Mid (pH 6-8) 1.81 6.04 -91.47 3 4 2 43 297.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]thiazol-2-yl]methyl]pro N-[[4-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 2.31 4.93 -40.41 2 4 1 42 310.487 6 ↓
Hi High (pH 8-9.5) 2.31 3.57 -5.42 1 4 0 37 309.479 6 ↓
Mid Mid (pH 6-8) 2.31 7.17 -92.39 3 4 2 43 311.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]thiazol-2-yl]methyl]pro N-[[4-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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) 2.31 4.59 -39.14 2 4 1 42 310.487 6 ↓
Hi High (pH 8-9.5) 2.31 3.23 -5.3 1 4 0 37 309.479 6 ↓
Mid Mid (pH 6-8) 2.31 6.79 -93.03 3 4 2 43 311.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]thiazol-2-yl]methyl]pro N-[[4-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 2.11 4.71 -37.63 2 4 1 42 310.487 5 ↓
Hi High (pH 8-9.5) 2.11 3.5 -5.28 1 4 0 37 309.479 5 ↓
Mid Mid (pH 6-8) 2.11 6.95 -89.74 3 4 2 43 311.495 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]thiazol-2-yl]methyl]pro N-[[4-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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) 2.11 4.37 -36.45 2 4 1 42 310.487 5 ↓
Hi High (pH 8-9.5) 2.11 3.16 -5.23 1 4 0 37 309.479 5 ↓
Mid Mid (pH 6-8) 2.11 6.57 -90.34 3 4 2 43 311.495 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]thiazol-2-yl]methanamine [4-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a…

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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) 1.06 1.45 -46.29 3 4 1 53 268.406 3 ↓
Mid Mid (pH 6-8) 1.06 3.69 -96.56 4 4 2 54 269.414 3 ↓
Mid Mid (pH 6-8) 1.06 1.04 -6.19 2 4 0 51 267.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]thiazol-2-yl]methanamine [4-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a…

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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) 1.06 1.1 -44.81 3 4 1 53 268.406 3 ↓
Mid Mid (pH 6-8) 1.06 3.3 -97.19 4 4 2 54 269.414 3 ↓
Mid Mid (pH 6-8) 1.06 0.7 -6.11 2 4 0 51 267.398 3 ↓

Parameters Provided:

ring.id = 259690
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 = 259690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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