UCSF
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Analogs

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Popular Name: (1R)-2,2-dimethyl-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]-1-phenyl-propan-1-amine (1R)-2,2-dimethyl-3-[(2R)-2-meth…

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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) 1.09 5.66 -46.95 3 3 1 40 277.432 4 ↓
Mid Mid (pH 6-8) 1.09 6.6 -36.51 3 3 1 40 277.432 4 ↓
Lo Low (pH 4.5-6) 1.09 6.94 -120.24 4 3 2 41 278.44 4 ↓

Analogs

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Popular Name: (1R)-2,2-dimethyl-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]-1-phenyl-propan-1-amine (1R)-2,2-dimethyl-3-[(2S)-2-meth…

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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) 1.09 5.44 -48.37 3 3 1 40 277.432 4 ↓
Mid Mid (pH 6-8) 1.09 6.5 -38.55 3 3 1 40 277.432 4 ↓
Lo Low (pH 4.5-6) 1.09 6.83 -122.95 4 3 2 41 278.44 4 ↓

Analogs

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Popular Name: (1R)-N,2,2-trimethyl-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]-1-phenyl-propan-1-amine (1R)-N,2,2-trimethyl-3-[(2R)-2-m…

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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) 3.35 7.43 -38.25 2 3 1 29 291.459 5 ↓
Mid Mid (pH 6-8) 3.35 7.57 -32.65 2 3 1 26 291.459 5 ↓
Lo Low (pH 4.5-6) 3.35 9.06 -98.24 3 3 2 30 292.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N,2,2-trimethyl-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]-1-phenyl-propan-1-amine (1R)-N,2,2-trimethyl-3-[(2S)-2-m…

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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) 3.35 7.4 -39.83 2 3 1 29 291.459 5 ↓
Mid Mid (pH 6-8) 3.35 7.64 -34.72 2 3 1 26 291.459 5 ↓
Lo Low (pH 4.5-6) 3.35 8.53 -103.98 3 3 2 30 292.467 5 ↓

Analogs

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Popular Name: (1S)-N-ethyl-2,2-dimethyl-3-(1,4-oxazepan-4-yl)-1-phenyl-propan-1-amine (1S)-N-ethyl-2,2-dimethyl-3-(1,4…

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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) 3.36 7.26 -39.19 2 3 1 29 291.459 6 ↓
Mid Mid (pH 6-8) 3.36 7.87 -33.26 2 3 1 26 291.459 6 ↓
Lo Low (pH 4.5-6) 3.36 8.84 -111.08 3 3 2 30 292.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-2,2-dimethyl-3-(1,4-oxazepan-4-yl)-1-phenyl-propan-1-amine (1R)-N-ethyl-2,2-dimethyl-3-(1,4…

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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) 3.36 7.45 -38.16 2 3 1 29 291.459 6 ↓
Mid Mid (pH 6-8) 3.36 8.32 -36.58 2 3 1 26 291.459 6 ↓
Lo Low (pH 4.5-6) 3.36 8.99 -100.66 3 3 2 30 292.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2,2-dimethyl-3-(1,4-oxazepan-4-yl)-1-phenyl-propan-1-amine (1R)-2,2-dimethyl-3-(1,4-oxazepa…

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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) 0.73 4.68 -47.44 3 3 1 40 263.405 4 ↓
Mid Mid (pH 6-8) 0.73 6 -32.87 3 3 1 40 263.405 4 ↓
Lo Low (pH 4.5-6) 0.73 6.29 -119.42 4 3 2 41 264.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2,2-dimethyl-3-(1,4-oxazepan-4-yl)-1-phenyl-propan-1-amine (1S)-2,2-dimethyl-3-(1,4-oxazepa…

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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) 0.73 5.03 -45.99 3 3 1 40 263.405 4 ↓
Mid Mid (pH 6-8) 0.73 6.05 -36.62 3 3 1 40 263.405 4 ↓
Lo Low (pH 4.5-6) 0.73 6.39 -118.27 4 3 2 41 264.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N,2,2-trimethyl-3-(1,4-oxazepan-4-yl)-1-phenyl-propan-1-amine (1R)-N,2,2-trimethyl-3-(1,4-oxaz…

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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) 2.98 6.83 -39.56 2 3 1 29 277.432 5 ↓
Mid Mid (pH 6-8) 2.98 7.16 -33.06 2 3 1 26 277.432 5 ↓
Lo Low (pH 4.5-6) 2.98 8.17 -99.65 3 3 2 30 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N,2,2-trimethyl-3-(1,4-oxazepan-4-yl)-1-phenyl-propan-1-amine (1S)-N,2,2-trimethyl-3-(1,4-oxaz…

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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) 2.98 6.77 -40.06 2 3 1 29 277.432 5 ↓
Mid Mid (pH 6-8) 2.98 7.31 -36.48 2 3 1 26 277.432 5 ↓
Lo Low (pH 4.5-6) 2.98 8.13 -111.38 3 3 2 30 278.44 5 ↓

Analogs

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Popular Name: (1R)-2,2-dimethyl-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]-1-phenyl-propan-1-ol (1R)-2,2-dimethyl-3-[(2R)-2-meth…

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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) 2.79 6.56 -35.09 2 3 1 34 278.416 4 ↓
Hi High (pH 8-9.5) 2.79 5.46 -3.78 1 3 0 33 277.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2,2-dimethyl-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]-1-phenyl-propan-1-ol (1R)-2,2-dimethyl-3-[(2S)-2-meth…

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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) 2.79 6.5 -37.36 2 3 1 34 278.416 4 ↓
Hi High (pH 8-9.5) 2.79 5.13 -3.98 1 3 0 33 277.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2,2-dimethyl-3-(1,4-oxazepan-4-yl)-1-phenyl-propan-1-ol (1R)-2,2-dimethyl-3-(1,4-oxazepa…

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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) 2.43 5.97 -35.6 2 3 1 34 264.389 4 ↓
Hi High (pH 8-9.5) 2.43 4.4 -3.68 1 3 0 33 263.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2,2-dimethyl-3-(1,4-oxazepan-4-yl)-1-phenyl-propan-1-ol (1S)-2,2-dimethyl-3-(1,4-oxazepa…

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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) 2.43 6.02 -35.82 2 3 1 34 264.389 4 ↓
Hi High (pH 8-9.5) 2.43 4.53 -4.02 1 3 0 33 263.381 4 ↓

Parameters Provided:

ring.id = 334516
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 = 334516 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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