UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35500901
35500901
35500918
35500918
35500919
35500919
35500892
35500892
35500893
35500893

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Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclopropyl-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) 3.07 6.6 -41.71 2 3 1 35 313.215 3 ↓
Hi High (pH 8-9.5) 3.07 5.73 -4.17 1 3 0 30 312.207 3 ↓

Analogs

35500918
35500918
35500919
35500919
35500892
35500892
35500893
35500893
35500894
35500894

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclopropyl-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) 3.07 6.57 -40.34 2 3 1 35 313.215 3 ↓
Hi High (pH 8-9.5) 3.07 6.05 -4.43 1 3 0 30 312.207 3 ↓

Analogs

35500915
35500915
35500916
35500916
35500917
35500917

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(1S,2R)-2-methylcyclopropyl]metha (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) 3.67 7.3 -39.03 2 3 1 35 327.242 3 ↓

Analogs

35500916
35500916
35500917
35500917
35500914
35500914

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(1S,2S)-2-methylcyclopropyl]metha (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) 3.67 7.24 -40.42 2 3 1 35 327.242 3 ↓

Analogs

35500917
35500917
35500914
35500914
35500915
35500915

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(1R,2R)-2-methylcyclopropyl]metha (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) 3.67 7.46 -39.84 2 3 1 35 327.242 3 ↓

Analogs

35500914
35500914
35500915
35500915
35500916
35500916

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(1R,2S)-2-methylcyclopropyl]metha (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) 3.67 7.06 -39.36 2 3 1 35 327.242 3 ↓

Analogs

35501159
35501159
35501176
35501176
35501177
35501177
35501150
35501150
35501151
35501151

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Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclopropyl-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) 2.93 6.5 -42.05 2 3 1 35 268.764 3 ↓

Analogs

35501176
35501176
35501177
35501177
35501150
35501150
35501151
35501151
35501152
35501152

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Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclopropyl-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) 2.93 6.5 -40.7 2 3 1 35 268.764 3 ↓

Analogs

35501173
35501173
35501174
35501174
35501175
35501175

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Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(1S,2R)-2-methylcyclopropyl]meth (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) 3.54 7.24 -39.22 2 3 1 35 282.791 3 ↓

Analogs

35501174
35501174
35501175
35501175
35501172
35501172

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Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(1S,2S)-2-methylcyclopropyl]meth (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) 3.54 7.16 -40.91 2 3 1 35 282.791 3 ↓

Analogs

35501175
35501175
35501172
35501172
35501173
35501173

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(1R,2R)-2-methylcyclopropyl]meth (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) 3.54 7.39 -40.14 2 3 1 35 282.791 3 ↓

Analogs

35501172
35501172
35501173
35501173
35501174
35501174

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(1R,2S)-2-methylcyclopropyl]meth (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) 3.54 7.01 -39.61 2 3 1 35 282.791 3 ↓

Analogs

36161051
36161051
36161055
36161055
36163806
36163806
36163809
36163809
55203882
55203882

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Popular Name: (R)-cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-cyclopropyl(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) 1.78 4.25 -6.54 1 3 0 39 220.268 2 ↓

Analogs

36161051
36161051
36161055
36161055
36163806
36163806
36163809
36163809
55203882
55203882

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Popular Name: (S)-cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-cyclopropyl(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) 1.78 4.54 -6.54 1 3 0 39 220.268 2 ↓

Parameters Provided:

ring.id = 18226
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 = 18226 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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