UCSF
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Analogs

35500843
35500843

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Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyl-2-furyl)methanamine (1R)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 3.27 7.39 -39.23 2 4 1 48 353.236 3 ↓
Hi High (pH 8-9.5) 3.27 6.25 -6.51 1 4 0 44 352.228 3 ↓

Analogs

35500842
35500842

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyl-2-furyl)methanamine (1S)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 3.27 7.18 -39.77 2 4 1 48 353.236 3 ↓
Hi High (pH 8-9.5) 3.27 6.42 -6.64 1 4 0 44 352.228 3 ↓

Analogs

35500847
35500847

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Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(2-furyl)-N-methyl-methanamine (1R)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 3.05 6.57 -39.74 2 4 1 48 339.209 3 ↓
Hi High (pH 8-9.5) 3.05 5.59 -6.14 1 4 0 44 338.201 3 ↓

Analogs

35500846
35500846

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(2-furyl)-N-methyl-methanamine (1S)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 3.05 6.34 -40.33 2 4 1 48 339.209 3 ↓
Hi High (pH 8-9.5) 3.05 5.39 -6.86 1 4 0 44 338.201 3 ↓

Analogs

35500855
35500855

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Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-methyl-2-furyl)methanamine (1R)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 3.42 7.17 -39.17 2 4 1 48 353.236 3 ↓
Hi High (pH 8-9.5) 3.42 5.76 -6.65 1 4 0 44 352.228 3 ↓

Analogs

35500854
35500854

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-methyl-2-furyl)methanamine (1S)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 3.42 7.08 -40.89 2 4 1 48 353.236 3 ↓
Hi High (pH 8-9.5) 3.42 5.81 -6.04 1 4 0 44 352.228 3 ↓

Analogs

35500857
35500857

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Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(5-bromo-2-furyl)-N-methyl-methanamine (1R)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 3.98 7.31 -40.49 2 4 1 48 418.105 3 ↓
Hi High (pH 8-9.5) 3.98 6.33 -5.26 1 4 0 44 417.097 3 ↓

Analogs

35500856
35500856

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(5-bromo-2-furyl)-N-methyl-methanamine (1S)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 3.98 7.07 -41.34 2 4 1 48 418.105 3 ↓
Hi High (pH 8-9.5) 3.98 6.13 -6.52 1 4 0 44 417.097 3 ↓

Analogs

35501101
35501101

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Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyl-2-furyl)methanamine (1R)-1-(7-chloro-3,4-dihydro-2H-…

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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) 3.14 7.36 -39.64 2 4 1 48 308.785 3 ↓
Hi High (pH 8-9.5) 3.14 6.25 -6.48 1 4 0 44 307.777 3 ↓

Analogs

35501100
35501100

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Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyl-2-furyl)methanamine (1S)-1-(7-chloro-3,4-dihydro-2H-…

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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) 3.14 7.16 -40.21 2 4 1 48 308.785 3 ↓
Hi High (pH 8-9.5) 3.14 6.4 -6.63 1 4 0 44 307.777 3 ↓

Analogs

35501105
35501105

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Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(2-furyl)-N-methyl-methanamine (1R)-1-(7-chloro-3,4-dihydro-2H-…

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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) 2.92 6.54 -40.1 2 4 1 48 294.758 3 ↓
Hi High (pH 8-9.5) 2.92 5.57 -6.13 1 4 0 44 293.75 3 ↓

Analogs

35501104
35501104

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Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(2-furyl)-N-methyl-methanamine (1S)-1-(7-chloro-3,4-dihydro-2H-…

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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) 2.92 6.32 -40.72 2 4 1 48 294.758 3 ↓
Hi High (pH 8-9.5) 2.92 5.37 -6.93 1 4 0 44 293.75 3 ↓

Analogs

35501113
35501113

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Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-methyl-2-furyl)methanamine (1R)-1-(7-chloro-3,4-dihydro-2H-…

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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) 3.29 7.08 -39.56 2 4 1 48 308.785 3 ↓
Hi High (pH 8-9.5) 3.29 5.65 -6.64 1 4 0 44 307.777 3 ↓

Analogs

35501112
35501112

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Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-methyl-2-furyl)methanamine (1S)-1-(7-chloro-3,4-dihydro-2H-…

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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) 3.29 6.73 -40.56 2 4 1 48 308.785 3 ↓
Hi High (pH 8-9.5) 3.29 6.03 -6.76 1 4 0 44 307.777 3 ↓

Analogs

35501115
35501115

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Popular Name: (1R)-1-(5-bromo-2-furyl)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-methanamine (1R)-1-(5-bromo-2-furyl)-1-(7-ch…

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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) 3.85 7.27 -40.95 2 4 1 48 373.654 3 ↓
Hi High (pH 8-9.5) 3.85 6.3 -5.24 1 4 0 44 372.646 3 ↓

Analogs

35501114
35501114

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Popular Name: (1S)-1-(5-bromo-2-furyl)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-methanamine (1S)-1-(5-bromo-2-furyl)-1-(7-ch…

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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) 3.85 7.06 -41.8 2 4 1 48 373.654 3 ↓
Hi High (pH 8-9.5) 3.85 6.1 -6.54 1 4 0 44 372.646 3 ↓

Analogs

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Popular Name: (S)-(4,5-dibromo-2-furyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-(4,5-dibromo-2-furyl)-(3,4-d…

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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) 3.56 5.4 -7.68 1 4 0 52 404.054 2 ↓

Analogs

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Popular Name: (R)-(4,5-dibromo-2-furyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-(4,5-dibromo-2-furyl)-(3,4-d…

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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) 3.56 5.29 -7.51 1 4 0 52 404.054 2 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 18215 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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