UCSF
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Analogs

37786409
37786409

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-1-isopropyl-piperidin-4-amine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.48 6.15 -37.18 2 4 1 35 277.388 4 ↓
Mid Mid (pH 6-8) 2.48 4.99 -48.01 2 4 1 38 277.388 4 ↓

Analogs

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Popular Name: (2R,4S,5R)-N-(1,3-benzodioxol-5-ylmethyl)-1,2,5-trimethyl-piperidin-4-amine (2R,4S,5R)-N-(1,3-benzodioxol-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) 2.61 6.33 -37.06 2 4 1 35 277.388 3 ↓
Mid Mid (pH 6-8) 2.61 5.43 -46.39 2 4 1 38 277.388 3 ↓

Analogs

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Popular Name: (2S,4R,5R)-N-(1,3-benzodioxol-5-ylmethyl)-1,2,5-trimethyl-piperidin-4-amine (2S,4R,5R)-N-(1,3-benzodioxol-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) 2.61 6.25 -38.35 2 4 1 35 277.388 3 ↓
Mid Mid (pH 6-8) 2.61 4.96 -45.54 2 4 1 38 277.388 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.44 4.26 -62.72 2 7 1 74 323.369 5 ↓
Hi High (pH 8-9.5) 1.44 3.04 -14.34 1 7 0 69 322.361 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-ynyl-piperidin-4-amine N-(1,3-benzodioxol-5-ylmethyl)-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) 1.97 5.08 -48.91 2 4 1 38 273.356 4 ↓

Analogs

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Popular Name: 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxamide 4-(1,3-benzodioxol-5-ylmethylami…

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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) 1.08 2.56 -59.45 4 6 1 81 278.332 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-prop-2-ynyl-piperidin-4-amine N-[(1S)-1-(1,3-benzodioxol-5-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) 2.53 5.7 -46.81 2 4 1 38 287.383 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-prop-2-ynyl-piperidin-4-amine N-[(1R)-1-(1,3-benzodioxol-5-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) 2.53 5.7 -46.89 2 4 1 38 287.383 4 ↓

Analogs

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Popular Name: 4-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]piperidine-1-carboxamide 4-[[(1S)-1-(1,3-benzodioxol-5-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) 1.64 3.18 -57.46 4 6 1 81 292.359 3 ↓

Analogs

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Popular Name: 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]piperidine-1-carboxamide 4-[[(1R)-1-(1,3-benzodioxol-5-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) 1.64 3.17 -57.31 4 6 1 81 292.359 3 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2,2,6,6-tetramethyl-piperidin-4-amine N-(1,3-benzodioxol-5-ylmethyl)-2…

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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) 3.18 5.03 -38.08 3 4 1 47 291.415 3 ↓
Mid Mid (pH 6-8) 3.18 6.21 -112.92 4 4 2 52 292.423 3 ↓

Analogs

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Popular Name: N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-propyl-piperidin-4-amine N-[(7-chloro-1,3-benzodioxol-5-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) 3.29 6.88 -39.41 2 4 1 35 311.833 5 ↓
Mid Mid (pH 6-8) 3.29 5.84 -48.89 2 4 1 38 311.833 5 ↓

Parameters Provided:

ring.id = 24228
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 = 24228 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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