UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20085929
20085929
35765002
35765002

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Popular Name: 7-[[cyclopentyl(methyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine 7-[[cyclopentyl(methyl)amino]met…

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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) 2.06 6.18 -36.28 3 4 1 49 263.361 3 ↓

Analogs

35765570
35765570
35765572
35765572

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Popular Name: (1R)-N-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-ethane-1,2-diamine (1R)-N-cyclopentyl-1-(2,3-dihydr…

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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) 1.64 5.52 -132.41 4 4 2 51 278.396 4 ↓
Hi High (pH 8-9.5) 1.64 5.01 -32.32 3 4 1 49 277.388 4 ↓
Mid Mid (pH 6-8) 1.64 3.18 -48.28 3 4 1 49 277.388 4 ↓

Analogs

35765570
35765570
35765572
35765572

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Popular Name: (1S)-N-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-ethane-1,2-diamine (1S)-N-cyclopentyl-1-(2,3-dihydr…

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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) 1.64 5.71 -131.97 4 4 2 51 278.396 4 ↓
Hi High (pH 8-9.5) 1.64 5.33 -34.15 3 4 1 49 277.388 4 ↓
Mid Mid (pH 6-8) 1.64 3.93 -46.11 3 4 1 49 277.388 4 ↓

Analogs

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Popular Name: (1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopentyl-N-methyl-ethane-1,2-diamine (1R)-1-(5-bromo-2,3-dihydro-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) 2.57 6.75 -131.78 4 4 2 51 357.292 4 ↓
Mid Mid (pH 6-8) 2.57 4.92 -52.19 3 4 1 49 356.284 4 ↓

Analogs

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Popular Name: (1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopentyl-N-methyl-ethane-1,2-diamine (1S)-1-(5-bromo-2,3-dihydro-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) 2.57 6.38 -133.68 4 4 2 51 357.292 4 ↓
Mid Mid (pH 6-8) 2.57 4.6 -48.89 3 4 1 49 356.284 4 ↓

Analogs

32087782
32087782
32070496
32070496
25068882
25068882
25068886
25068886

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Popular Name: (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopentyl-N-methyl-ethane-1,2-diamine (1R)-1-(5-chloro-2,3-dihydro-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) 2.44 6.63 -132.03 4 4 2 51 312.841 4 ↓
Mid Mid (pH 6-8) 2.44 4.79 -52.39 3 4 1 49 311.833 4 ↓

Analogs

32087782
32087782
32070496
32070496
25068882
25068882
25068886
25068886

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopentyl-N-methyl-ethane-1,2-diamine (1S)-1-(5-chloro-2,3-dihydro-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) 2.44 6.26 -134 4 4 2 51 312.841 4 ↓
Mid Mid (pH 6-8) 2.44 4.47 -49 3 4 1 49 311.833 4 ↓

Analogs

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Popular Name: 2-[cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]acetonitrile 2-[cyclopentyl(2,3-dihydro-1,4-b…

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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 6.18 -10.84 0 4 0 45 272.348 4 ↓
Lo Low (pH 4.5-6) 2.43 7.81 -44.44 1 4 1 47 273.356 4 ↓

Analogs

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Popular Name: (2S)-2-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol (2S)-2-(cyclopentylamino)-2-(2,3…

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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) 2.40 3.93 -37.3 3 4 1 55 278.372 4 ↓

Analogs

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Popular Name: (2R)-2-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol (2R)-2-(cyclopentylamino)-2-(2,3…

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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) 2.40 4.23 -37.12 3 4 1 55 278.372 4 ↓

Analogs

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Popular Name: (2S)-2-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(cyclopentylamino)ethanol (2S)-2-(8-bromo-2,3-dihydro-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) 2.89 4.52 -40.23 3 4 1 55 343.241 4 ↓

Analogs

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Popular Name: (2R)-2-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(cyclopentylamino)ethanol (2R)-2-(8-bromo-2,3-dihydro-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) 2.89 4.43 -40.58 3 4 1 55 343.241 4 ↓

Analogs

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Popular Name: (2S)-2-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (2S)-2-(cyclopentylamino)-2-(2,3…

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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) 1.96 3.85 -38.97 3 4 1 55 264.345 4 ↓

Analogs

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Popular Name: (2R)-2-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (2R)-2-(cyclopentylamino)-2-(2,3…

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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) 1.96 3.75 -39.2 3 4 1 55 264.345 4 ↓

Analogs

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Popular Name: (2S)-2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(cyclopentylamino)ethanol (2S)-2-(8-chloro-2,3-dihydro-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) 2.76 4.4 -40.48 3 4 1 55 298.79 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(cyclopentylamino)ethanol (2R)-2-(8-chloro-2,3-dihydro-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) 2.76 4.3 -40.78 3 4 1 55 298.79 4 ↓

Parameters Provided:

ring.id = 139544
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 = 139544 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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