UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-4-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)butanamid (2S)-4-[(4aR,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) 1.28 0.43 -7.41 3 5 0 68 281.4 6 ↓
Mid Mid (pH 6-8) 1.28 1.34 -40.1 4 5 1 72 282.408 6 ↓
Mid Mid (pH 6-8) 1.28 2.63 -42.58 4 5 1 69 282.408 6 ↓

Analogs

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Popular Name: (2S)-4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)butanamid (2S)-4-[(4aR,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) 1.28 0.37 -7 3 5 0 68 281.4 6 ↓
Mid Mid (pH 6-8) 1.28 1.28 -40.49 4 5 1 72 282.408 6 ↓
Mid Mid (pH 6-8) 1.28 2.54 -43.44 4 5 1 69 282.408 6 ↓

Analogs

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Popular Name: (2S)-4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)butanamid (2S)-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) 1.28 0.36 -6.89 3 5 0 68 281.4 6 ↓
Mid Mid (pH 6-8) 1.28 1.28 -40.15 4 5 1 72 282.408 6 ↓
Mid Mid (pH 6-8) 1.28 2.54 -44.05 4 5 1 69 282.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)butanamid (2S)-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) 1.28 0.44 -7.29 3 5 0 68 281.4 6 ↓
Mid Mid (pH 6-8) 1.28 1.35 -40.94 4 5 1 72 282.408 6 ↓
Mid Mid (pH 6-8) 1.28 2.64 -42.45 4 5 1 69 282.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)butanoic (2S)-4-[(4aR,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) -0.23 5.2 -34.42 2 5 0 69 282.384 6 ↓
Mid Mid (pH 6-8) -0.23 6.5 -46.39 2 5 0 66 282.384 6 ↓
Mid Mid (pH 6-8) -0.23 7.41 -79.24 3 5 1 70 283.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)butanoic (2S)-4-[(4aR,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) -0.23 5.14 -34.98 2 5 0 69 282.384 6 ↓
Mid Mid (pH 6-8) -0.23 6.4 -47.75 2 5 0 66 282.384 6 ↓
Mid Mid (pH 6-8) -0.23 7.3 -81.7 3 5 1 70 283.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)butanoic (2S)-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) -0.23 5.15 -34.58 2 5 0 69 282.384 6 ↓
Mid Mid (pH 6-8) -0.23 6.41 -47.8 2 5 0 66 282.384 6 ↓
Mid Mid (pH 6-8) -0.23 7.3 -80.38 3 5 1 70 283.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)butanoic (2S)-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) -0.23 5.2 -34.88 2 5 0 69 282.384 6 ↓
Mid Mid (pH 6-8) -0.23 6.5 -46.34 2 5 0 66 282.384 6 ↓
Mid Mid (pH 6-8) -0.23 7.41 -79.37 3 5 1 70 283.392 6 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.85 5.18 -39.64 2 5 1 55 297.419 7 ↓
Mid Mid (pH 6-8) 1.85 3.87 -5.06 1 5 0 51 296.411 7 ↓
Mid Mid (pH 6-8) 1.85 7.48 -115.13 3 5 2 57 298.427 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.85 5.26 -39.78 2 5 1 55 297.419 7 ↓
Mid Mid (pH 6-8) 1.85 3.73 -6.24 1 5 0 51 296.411 7 ↓
Mid Mid (pH 6-8) 1.85 7.46 -107 3 5 2 57 298.427 7 ↓

Analogs

70514921
70514921
43425399
43425399
43425400
43425400
43427157
43427157
43427159
43427159

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

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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) 2.47 5.63 -37.57 2 3 1 29 253.41 5 ↓
Mid Mid (pH 6-8) 2.47 7.58 -101.43 3 3 2 30 254.418 5 ↓

Analogs

70514921
70514921
43425399
43425399
43425400
43425400

Draw Identity 99% 90% 80% 70%

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

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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) 2.47 5.7 -36.71 2 3 1 29 253.41 5 ↓
Mid Mid (pH 6-8) 2.47 7.55 -105.75 3 3 2 30 254.418 5 ↓

Analogs

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

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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) 2.33 5.31 -38.06 2 3 1 29 253.41 5 ↓
Mid Mid (pH 6-8) 2.33 7.16 -106.09 3 3 2 30 254.418 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.33 4.74 -38.25 2 3 1 29 253.41 5 ↓
Mid Mid (pH 6-8) 2.33 6.8 -101.56 3 3 2 30 254.418 5 ↓

Parameters Provided:

ring.id = 122294
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 = 122294 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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