UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35500909
35500909
37864712
37864712
37864713
37864713

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Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclopentyl-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 7.54 -43.01 2 3 1 35 341.269 3 ↓
Hi High (pH 8-9.5) 3.98 6.1 -4.28 1 3 0 30 340.261 3 ↓

Analogs

37864712
37864712
37864713
37864713
35500908
35500908

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclopentyl-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 7.99 -37.12 2 3 1 35 341.269 3 ↓
Hi High (pH 8-9.5) 3.98 6.25 -3.77 1 3 0 30 340.261 3 ↓

Analogs

35501167
35501167
37864716
37864716
37864717
37864717

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Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclopentyl-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) 3.85 7.45 -43.3 2 3 1 35 296.818 3 ↓

Analogs

37864716
37864716
37864717
37864717
35501166
35501166

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-cyclopentyl-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) 3.85 7.83 -37.96 2 3 1 35 296.818 3 ↓

Analogs

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Popular Name: (R)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-cyclopentyl-methanol (R)-(9-chloro-3,4-dihydro-2H-1,5…

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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) 3.49 5.85 -5.8 1 3 0 39 282.767 2 ↓

Analogs

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Popular Name: (S)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-cyclopentyl-methanol (S)-(9-chloro-3,4-dihydro-2H-1,5…

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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) 3.49 6.01 -5.84 1 3 0 39 282.767 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-cyclopentyl-methanol (R)-(9-bromo-3,4-dihydro-2H-1,5-…

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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) 3.62 5.97 -5.67 1 3 0 39 327.218 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-cyclopentyl-methanol (S)-(9-bromo-3,4-dihydro-2H-1,5-…

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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) 3.62 6.13 -5.66 1 3 0 39 327.218 2 ↓

Analogs

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

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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) 1.73 6.49 -46 3 3 1 46 327.242 2 ↓
Hi High (pH 8-9.5) 1.73 6.19 -4.18 2 3 0 44 326.234 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.73 6.36 -47.06 3 3 1 46 327.242 2 ↓
Hi High (pH 8-9.5) 1.73 6.03 -4.39 2 3 0 44 326.234 2 ↓

Parameters Provided:

ring.id = 18228
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 = 18228 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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