UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1-methylpyrazol-4-yl)methanamine N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 0.78 5.19 -51.55 2 5 1 53 260.317 4 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,3,5-trimethylpyrazol-4-yl)methanamine N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 1.22 6.19 -51.73 2 5 1 53 288.371 4 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)methanamine N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 1.16 4.92 -50.88 3 5 1 64 274.344 4 ↓
Hi High (pH 8-9.5) 1.16 3.55 -10.22 2 5 0 59 273.336 4 ↓

Analogs

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Popular Name: (1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propan-1-ami (1S)-N-[(1-tert-butylpyrazol-4-y…

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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 9.07 -44.9 2 5 1 53 344.479 6 ↓
Hi High (pH 8-9.5) 3.27 8.02 -7.82 1 5 0 48 343.471 6 ↓

Analogs

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Popular Name: (1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propan-1-ami (1R)-N-[(1-tert-butylpyrazol-4-y…

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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 8.9 -46.34 2 5 1 53 344.479 6 ↓
Hi High (pH 8-9.5) 3.27 7.81 -8.28 1 5 0 48 343.471 6 ↓

Analogs

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Popular Name: 1-(1-allyl-3-methyl-pyrazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine 1-(1-allyl-3-methyl-pyrazol-4-yl…

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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) 1.63 6.52 -45.84 2 6 1 62 330.408 7 ↓
Hi High (pH 8-9.5) 1.63 5.12 -10.49 1 6 0 58 329.4 7 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 2.14 8.31 -43.49 1 5 1 41 330.452 5 ↓
Hi High (pH 8-9.5) 2.14 6.43 -10.42 0 5 0 40 329.444 5 ↓

Analogs

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Popular Name: (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-isopropyl-5-methoxy-1-methyl-pyrazol-4-yl)methyl]eth (1S)-1-(2,3-dihydro-1,4-benzodio…

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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) 2.80 6.41 -44.77 2 6 1 62 346.451 6 ↓
Hi High (pH 8-9.5) 2.80 5.33 -8.2 1 6 0 58 345.443 6 ↓

Analogs

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-isopropyl-5-methoxy-1-methyl-pyrazol-4-yl)methyl]eth (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 2.80 6.4 -45.14 2 6 1 62 346.451 6 ↓
Hi High (pH 8-9.5) 2.80 5.32 -9.01 1 6 0 58 345.443 6 ↓

Analogs

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

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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) 0.44 5.01 -45.69 3 6 1 67 289.359 4 ↓

Parameters Provided:

ring.id = 23346
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 = 23346 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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